N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine

C22H30N2O3 — CID 166382734

IUPACN'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CCCc3c(cccc3OC)C2)cc(OC)c1
InChIInChI=1S/C22H30N2O3/c1-25-19-13-18(14-20(15-19)26-2)24-11-10-23-17-7-5-8-21-16(12-17)6-4-9-22(21)27-3/h4,6,9,13-15,17,23-24H,5,7-8,10-12H2,1-3H3
InChIKeyNWBXLEVAOFLHAY-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.66
Rot. Bonds8

About N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine

N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine (PubChem CID 166382734) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine
PubChem CID166382734
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC NameN'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CCCc3c(cccc3OC)C2)cc(OC)c1
InChIInChI=1S/C22H30N2O3/c1-25-19-13-18(14-20(15-19)26-2)24-11-10-23-17-7-5-8-21-16(12-17)6-4-9-22(21)27-3/h4,6,9,13-15,17,23-24H,5,7-8,10-12H2,1-3H3
InChIKeyNWBXLEVAOFLHAY-UHFFFAOYSA-N
XLogP3.66
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6R)-1-methoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 125494595
(6S)-1-methoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 125494596
N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 166232672
(2R)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10656511
5-methoxy-N-octyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23635993
5-methoxy-N-(3-phenylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 24880718
ethane;5-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 165394416
(6S)-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 142640343
3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid
CID 166267662
1-[3-(methoxymethyl)cyclobutyl]-3-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
CID 154789320
(2S)-N-[(3,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 30983162
N-[2-(3-methoxyphenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 5195618

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine (CID 166382734) is N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine is COc1cc(NCCNC2CCCc3c(cccc3OC)C2)cc(OC)c1.
What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine?
The InChIKey is NWBXLEVAOFLHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-25-19-13-18(14-20(15-19)26-2)24-11-10-23-17-7-5-8-21-16(12-17)6-4-9-22(21)27-3/h4,6,9,13-15,17,23-24H,5,7-8,10-12H2,1-3H3.
What are the key properties of N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine?
N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine has a molecular weight of 370.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxyphenyl)-N-(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 166382734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).