4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride

C9H11ClN2O — CID 18424089

IUPAC4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
SMILESCOc1cc(C#N)ccc1CN.Cl
InChIInChI=1S/C9H10N2O.ClH/c1-12-9-4-7(5-10)2-3-8(9)6-11;/h2-4H,6,11H2,1H3;1H
InChIKeyDQBMCBSCWDMFJH-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.45
Rot. Bonds2

About 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride

4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride (PubChem CID 18424089) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
PubChem CID18424089
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
SMILESCOc1cc(C#N)ccc1CN.Cl
InChIInChI=1S/C9H10N2O.ClH/c1-12-9-4-7(5-10)2-3-8(9)6-11;/h2-4H,6,11H2,1H3;1H
InChIKeyDQBMCBSCWDMFJH-UHFFFAOYSA-N
XLogP1.45
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
4-(aminomethyl)-3-ethoxybenzonitrile;hydrochloride
CID 22476066
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
3-methoxy-4-(nitrosomethyl)benzonitrile
CID 91455462
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
3-methoxy-4-(3-oxobutyl)benzonitrile
CID 139369658
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
(4-iodo-2-methoxyphenyl)methanamine
CID 91883504
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride?
The IUPAC name of 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride (CID 18424089) is 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride is COc1cc(C#N)ccc1CN.Cl.
What is the InChIKey of 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride?
The InChIKey is DQBMCBSCWDMFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.ClH/c1-12-9-4-7(5-10)2-3-8(9)6-11;/h2-4H,6,11H2,1H3;1H.
What are the key properties of 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride?
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride has a molecular weight of 198.65 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride is sourced from PubChem (CID 18424089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).