sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine

C8H11N2Na — CID 172713558

IUPACsodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine
SMILESNCc1[c-]ccc(CN)c1.[Na+]
InChIInChI=1S/C8H11N2.Na/c9-5-7-2-1-3-8(4-7)6-10;/h1-2,4H,5-6,9-10H2;/q-1;+1
InChIKeyQRINPVZXKPBZPW-UHFFFAOYSA-N
MW158.18 g/mol
LogP-2.59
Rot. Bonds2

About sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine

sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine (PubChem CID 172713558) has the molecular formula C8H11N2Na and a molecular weight of 158.18 g/mol. Its IUPAC name is sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine.

Molecular Properties

Compound Namesodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine
PubChem CID172713558
Molecular FormulaC8H11N2Na
Molecular Weight158.18 g/mol
Exact Mass158.08
IUPAC Namesodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine
SMILESNCc1[c-]ccc(CN)c1.[Na+]
InChIInChI=1S/C8H11N2.Na/c9-5-7-2-1-3-8(4-7)6-10;/h1-2,4H,5-6,9-10H2;/q-1;+1
InChIKeyQRINPVZXKPBZPW-UHFFFAOYSA-N
XLogP-2.59
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

zinc;(3-fluorobenzene-4-id-1-yl)methanamine;bromide
CID 174597136
sodium;boric acid;phenylmethanamine
CID 174791670
osmium(1+);(3-pyridin-2-ylbenzene-4-id-1-yl)methanamine;bis(2-pyridin-2-ylpyridine)
CID 176846109
[6-(aminomethyl)naphthalen-2-yl]methanamine
CID 67748708
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
(3-chloroimidazo[1,2-a]pyridin-7-yl)methanamine
CID 81463542
sodium phenylmethanamine
CID 172793696
magnesium;(3-chlorophenyl)methanamine;hydride
CID 174518906
4-(aminomethyl)pyridin-2-amine;methane
CID 158878450
(3,4-dichloro-5-deuteriophenyl)methanamine
CID 162705454
[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 sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine?
The IUPAC name of sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine (CID 172713558) is sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine.
What is the SMILES notation for sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine?
The canonical SMILES for sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine is NCc1[c-]ccc(CN)c1.[Na+].
What is the InChIKey of sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine?
The InChIKey is QRINPVZXKPBZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2.Na/c9-5-7-2-1-3-8(4-7)6-10;/h1-2,4H,5-6,9-10H2;/q-1;+1.
What are the key properties of sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine?
sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine has a molecular weight of 158.18 g/mol, XLogP of -2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-(aminomethyl)benzene-4-id-1-yl]methanamine is sourced from PubChem (CID 172713558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).