[3-(aminomethyl)phenyl]methanamine;thiocyanic acid

C9H13N3S — CID 175054435

IUPAC[3-(aminomethyl)phenyl]methanamine;thiocyanic acid
SMILESN#CS.NCc1cccc(CN)c1
InChIInChI=1S/C8H12N2.CHNS/c9-5-7-2-1-3-8(4-7)6-10;2-1-3/h1-4H,5-6,9-10H2;3H
InChIKeyBHHBELKCMQJRTB-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.00
Rot. Bonds2

About [3-(aminomethyl)phenyl]methanamine;thiocyanic acid

[3-(aminomethyl)phenyl]methanamine;thiocyanic acid (PubChem CID 175054435) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanamine;thiocyanic acid.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]methanamine;thiocyanic acid
PubChem CID175054435
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name[3-(aminomethyl)phenyl]methanamine;thiocyanic acid
SMILESN#CS.NCc1cccc(CN)c1
InChIInChI=1S/C8H12N2.CHNS/c9-5-7-2-1-3-8(4-7)6-10;2-1-3/h1-4H,5-6,9-10H2;3H
InChIKeyBHHBELKCMQJRTB-UHFFFAOYSA-N
XLogP1.00
TPSA75.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
CID 162394423
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
CID 145400663
2-[3-(aminomethyl)phenyl]ethanamine
CID 67482147
[3-(fluoromethyl)phenyl]methanamine
CID 58789244
[3-(bromomethyl)phenyl]methanamine
CID 67540206
phenylmethanamine
CID 19864074
[3-(nitromethyl)phenyl]methanamine
CID 23338232
4-[3-(aminomethyl)phenyl]but-3-enenitrile
CID 170799388
ethenone;(3-ethylphenyl)methanamine
CID 177135732
3-(aminomethyl)aniline;dihydrochloride
CID 23346995

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methanamine;thiocyanic acid?
The IUPAC name of [3-(aminomethyl)phenyl]methanamine;thiocyanic acid (CID 175054435) is [3-(aminomethyl)phenyl]methanamine;thiocyanic acid.
What is the SMILES notation for [3-(aminomethyl)phenyl]methanamine;thiocyanic acid?
The canonical SMILES for [3-(aminomethyl)phenyl]methanamine;thiocyanic acid is N#CS.NCc1cccc(CN)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]methanamine;thiocyanic acid?
The InChIKey is BHHBELKCMQJRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.CHNS/c9-5-7-2-1-3-8(4-7)6-10;2-1-3/h1-4H,5-6,9-10H2;3H.
What are the key properties of [3-(aminomethyl)phenyl]methanamine;thiocyanic acid?
[3-(aminomethyl)phenyl]methanamine;thiocyanic acid has a molecular weight of 195.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]methanamine;thiocyanic acid is sourced from PubChem (CID 175054435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).