2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile

C16H17N3O — CID 81304530

IUPAC2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCc2ccc(CN)cc2)c1
InChIInChI=1S/C16H17N3O/c1-20-15-7-6-14(10-18)16(8-15)19-11-13-4-2-12(9-17)3-5-13/h2-8,19H,9,11,17H2,1H3
InChIKeyGCPDIGUKQACBLB-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.64
Rot. Bonds5

About 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile

2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile (PubChem CID 81304530) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
PubChem CID81304530
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCc2ccc(CN)cc2)c1
InChIInChI=1S/C16H17N3O/c1-20-15-7-6-14(10-18)16(8-15)19-11-13-4-2-12(9-17)3-5-13/h2-8,19H,9,11,17H2,1H3
InChIKeyGCPDIGUKQACBLB-UHFFFAOYSA-N
XLogP2.64
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 81299070
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 81299793
2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
CID 114384341
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile
CID 81306790
4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 81303550

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile (CID 81304530) is 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCc2ccc(CN)cc2)c1.
What is the InChIKey of 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile?
The InChIKey is GCPDIGUKQACBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-20-15-7-6-14(10-18)16(8-15)19-11-13-4-2-12(9-17)3-5-13/h2-8,19H,9,11,17H2,1H3.
What are the key properties of 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile?
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 81304530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).