3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

C27H30N2O3 — CID 68963830

IUPAC3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILESCN(C)CCC=C1c2ccccc2CCc2ccccc21.Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C20H23N.C7H7NO3/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;8-5-3-1-2-4(6(5)9)7(10)11/h3-6,8-12H,7,13-15H2,1-2H3;1-3,9H,8H2,(H,10,11)
InChIKeyPYFWJLBZZFMEAS-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.84
Rot. Bonds4

About 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine (PubChem CID 68963830) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine.

Molecular Properties

Compound Name3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
PubChem CID68963830
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILESCN(C)CCC=C1c2ccccc2CCc2ccccc21.Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C20H23N.C7H7NO3/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;8-5-3-1-2-4(6(5)9)7(10)11/h3-6,8-12H,7,13-15H2,1-2H3;1-3,9H,8H2,(H,10,11)
InChIKeyPYFWJLBZZFMEAS-UHFFFAOYSA-N
XLogP4.84
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine)
CID 76965204
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
2-[(2E)-2-[3-(dimethylamino)propylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetic acid;hydrochloride
CID 67167676
2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid
CID 67166209
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072
phenyl N-[(2Z)-2-[3-(dimethylamino)propylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]carbamate
CID 89190387
2,2,2-trifluoro-N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]acetamide
CID 550548
N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]nitrous amide
CID 165459181
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 70283144
[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium
CID 59364535
3-amino-2-hydroxybenzoic acid;2-hydroxybenzoic acid
CID 157279139

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The IUPAC name of 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine (CID 68963830) is 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine.
What is the SMILES notation for 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The canonical SMILES for 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine is CN(C)CCC=C1c2ccccc2CCc2ccccc21.Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The InChIKey is PYFWJLBZZFMEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.C7H7NO3/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;8-5-3-1-2-4(6(5)9)7(10)11/h3-6,8-12H,7,13-15H2,1-2H3;1-3,9H,8H2,(H,10,11).
What are the key properties of 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine has a molecular weight of 430.55 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine is sourced from PubChem (CID 68963830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).