2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid

C28H35N3O2 — CID 70188123

IUPAC2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid
SMILESCCCNc1ccc(C(c2ccc(NCCC)cc2)c2ccc(N(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C28H35N3O2/c1-5-17-29-22-11-7-20(8-12-22)27(21-9-13-23(14-10-21)30-18-6-2)25-16-15-24(31(3)4)19-26(25)28(32)33/h7-16,19,27,29-30H,5-6,17-18H2,1-4H3,(H,32,33)
InChIKeyAVJUNKFHJKXZCJ-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.27
Rot. Bonds11

About 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid

2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid (PubChem CID 70188123) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid.

Molecular Properties

Compound Name2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid
PubChem CID70188123
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid
SMILESCCCNc1ccc(C(c2ccc(NCCC)cc2)c2ccc(N(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C28H35N3O2/c1-5-17-29-22-11-7-20(8-12-22)27(21-9-13-23(14-10-21)30-18-6-2)25-16-15-24(31(3)4)19-26(25)28(32)33/h7-16,19,27,29-30H,5-6,17-18H2,1-4H3,(H,32,33)
InChIKeyAVJUNKFHJKXZCJ-UHFFFAOYSA-N
XLogP6.27
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
CID 143579320
2-[4-[bis[4-(dimethylamino)phenyl]methyl]anilino]ethyl 2-methylprop-2-enoate
CID 144813887
5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid
CID 82536536
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
[2-[bis[4-(dimethylamino)phenyl]methyl]-5-(diethylamino)phenyl] N-methylcarbamate
CID 54257011
5-(dimethylamino)-2-(pentanoylamino)benzoic acid
CID 50782826
3-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)propanamide
CID 109036871
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
N-methyl-N-(3-methylphenyl)-4-(propylamino)benzamide
CID 62175774
methyl N-ethyl-N-[4-(propylamino)phenyl]carbamate
CID 151199082
5-(dimethylamino)-2-[(R)-(4-fluorophenyl)-phenylmethyl]phenol
CID 134952768
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid?
The IUPAC name of 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid (CID 70188123) is 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid.
What is the SMILES notation for 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid?
The canonical SMILES for 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid is CCCNc1ccc(C(c2ccc(NCCC)cc2)c2ccc(N(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid?
The InChIKey is AVJUNKFHJKXZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-5-17-29-22-11-7-20(8-12-22)27(21-9-13-23(14-10-21)30-18-6-2)25-16-15-24(31(3)4)19-26(25)28(32)33/h7-16,19,27,29-30H,5-6,17-18H2,1-4H3,(H,32,33).
What are the key properties of 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid?
2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid has a molecular weight of 445.61 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid is sourced from PubChem (CID 70188123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).