3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline

C34H42N4O — CID 90866134

IUPAC3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline
SMILESCOc1ccc(-c2cccc(CCNc3cccc(CCCN)c3)c2)cc1CNc1cccc(CCCN)c1
InChIInChI=1S/C34H42N4O/c1-39-34-16-15-30(24-31(34)25-38-33-14-4-9-27(23-33)11-6-19-36)29-12-2-7-28(21-29)17-20-37-32-13-3-8-26(22-32)10-5-18-35/h2-4,7-9,12-16,21-24,37-38H,5-6,10-11,17-20,25,35-36H2,1H3
InChIKeyIIJUQAYZRZBXHR-UHFFFAOYSA-N
MW522.74 g/mol
LogP6.41
Rot. Bonds15

About 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline

3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline (PubChem CID 90866134) has the molecular formula C34H42N4O and a molecular weight of 522.74 g/mol. Its IUPAC name is 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline.

Molecular Properties

Compound Name3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline
PubChem CID90866134
Molecular FormulaC34H42N4O
Molecular Weight522.74 g/mol
Exact Mass522.34
IUPAC Name3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline
SMILESCOc1ccc(-c2cccc(CCNc3cccc(CCCN)c3)c2)cc1CNc1cccc(CCCN)c1
InChIInChI=1S/C34H42N4O/c1-39-34-16-15-30(24-31(34)25-38-33-14-4-9-27(23-33)11-6-19-36)29-12-2-7-28(21-29)17-20-37-32-13-3-8-26(22-32)10-5-18-35/h2-4,7-9,12-16,21-24,37-38H,5-6,10-11,17-20,25,35-36H2,1H3
InChIKeyIIJUQAYZRZBXHR-UHFFFAOYSA-N
XLogP6.41
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-aminopropyl)-N-[(2-methoxyphenyl)methyl]aniline
CID 46194968
3-(2-methoxy-5-phenylphenyl)propan-1-amine
CID 170867885
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410779
3-(methoxymethyl)-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43672260
3-[3-(2-ethenyl-6-methoxyphenyl)phenyl]propan-1-amine
CID 141222955
3-(3-phenylphenyl)propan-1-amine
CID 68886504
ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
CID 59219235
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408545
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
3-(4-methoxy-3-propylphenyl)propan-1-amine
CID 123256997
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline?
The IUPAC name of 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline (CID 90866134) is 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline.
What is the SMILES notation for 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline?
The canonical SMILES for 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline is COc1ccc(-c2cccc(CCNc3cccc(CCCN)c3)c2)cc1CNc1cccc(CCCN)c1.
What is the InChIKey of 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline?
The InChIKey is IIJUQAYZRZBXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O/c1-39-34-16-15-30(24-31(34)25-38-33-14-4-9-27(23-33)11-6-19-36)29-12-2-7-28(21-29)17-20-37-32-13-3-8-26(22-32)10-5-18-35/h2-4,7-9,12-16,21-24,37-38H,5-6,10-11,17-20,25,35-36H2,1H3.
What are the key properties of 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline?
3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline has a molecular weight of 522.74 g/mol, XLogP of 6.41, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-N-[2-[3-[3-[[3-(3-aminopropyl)anilino]methyl]-4-methoxyphenyl]phenyl]ethyl]aniline is sourced from PubChem (CID 90866134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).