3-(aminomethyl)aniline;dihydrochloride

C7H12Cl2N2 — CID 23346995

IUPAC3-(aminomethyl)aniline;dihydrochloride
SMILESCl.Cl.NCc1cccc(N)c1
InChIInChI=1S/C7H10N2.2ClH/c8-5-6-2-1-3-7(9)4-6;;/h1-4H,5,8-9H2;2*1H
InChIKeyVYUNCHWZPFLDAP-UHFFFAOYSA-N
MW195.09 g/mol
LogP1.57
Rot. Bonds1

About 3-(aminomethyl)aniline;dihydrochloride

3-(aminomethyl)aniline;dihydrochloride (PubChem CID 23346995) has the molecular formula C7H12Cl2N2 and a molecular weight of 195.09 g/mol. Its IUPAC name is 3-(aminomethyl)aniline;dihydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)aniline;dihydrochloride
PubChem CID23346995
Molecular FormulaC7H12Cl2N2
Molecular Weight195.09 g/mol
Exact Mass194.04
IUPAC Name3-(aminomethyl)aniline;dihydrochloride
SMILESCl.Cl.NCc1cccc(N)c1
InChIInChI=1S/C7H10N2.2ClH/c8-5-6-2-1-3-7(9)4-6;;/h1-4H,5,8-9H2;2*1H
InChIKeyVYUNCHWZPFLDAP-UHFFFAOYSA-N
XLogP1.57
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.09
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(aminomethyl)aniline;tert-butyl formate
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3-[4-(aminomethyl)phenyl]aniline
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(3-methylphenyl)methanamine;hydrochloride
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CID 174688914
4-amino-2-[3-(aminomethyl)phenyl]phenol;hydrochloride
CID 23514550
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
CID 150982968
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
CID 145400663

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)aniline;dihydrochloride?
The IUPAC name of 3-(aminomethyl)aniline;dihydrochloride (CID 23346995) is 3-(aminomethyl)aniline;dihydrochloride.
What is the SMILES notation for 3-(aminomethyl)aniline;dihydrochloride?
The canonical SMILES for 3-(aminomethyl)aniline;dihydrochloride is Cl.Cl.NCc1cccc(N)c1.
What is the InChIKey of 3-(aminomethyl)aniline;dihydrochloride?
The InChIKey is VYUNCHWZPFLDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.2ClH/c8-5-6-2-1-3-7(9)4-6;;/h1-4H,5,8-9H2;2*1H.
What are the key properties of 3-(aminomethyl)aniline;dihydrochloride?
3-(aminomethyl)aniline;dihydrochloride has a molecular weight of 195.09 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)aniline;dihydrochloride is sourced from PubChem (CID 23346995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).