2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine

C29H35FN4OS — CID 67582379

IUPAC2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine
SMILESNCCc1cccc(F)c1.NCc1ccccc1N.NCc1ccccc1Sc1ccccc1CO
InChIInChI=1S/C14H15NOS.C8H10FN.C7H10N2/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16;9-8-3-1-2-7(6-8)4-5-10;8-5-6-3-1-2-4-7(6)9/h1-8,16H,9-10,15H2;1-3,6H,4-5,10H2;1-4H,5,8-9H2
InChIKeyWQJQTSANPGSVKG-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.84
Rot. Bonds7

About 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine

2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine (PubChem CID 67582379) has the molecular formula C29H35FN4OS and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine
PubChem CID67582379
Molecular FormulaC29H35FN4OS
Molecular Weight506.69 g/mol
Exact Mass506.25
IUPAC Name2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine
SMILESNCCc1cccc(F)c1.NCc1ccccc1N.NCc1ccccc1Sc1ccccc1CO
InChIInChI=1S/C14H15NOS.C8H10FN.C7H10N2/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16;9-8-3-1-2-7(6-8)4-5-10;8-5-6-3-1-2-4-7(6)9/h1-8,16H,9-10,15H2;1-3,6H,4-5,10H2;1-4H,5,8-9H2
InChIKeyWQJQTSANPGSVKG-UHFFFAOYSA-N
XLogP4.84
TPSA124.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine
CID 159061615
2-[(3-fluorophenyl)methyl]aniline
CID 105453525
1-[2-(aminomethyl)phenyl]-3-(3-fluorophenyl)propan-2-one
CID 116595869
4-(3-fluorophenyl)-N-[[2-(hydroxymethyl)phenyl]methyl]-2-methylbutanamide
CID 111477260
2-[3-(aminomethyl)phenyl]ethanamine
CID 67482147
[2-(3,4-difluorophenyl)sulfanylphenyl]methanol
CID 63812967
2-(aminomethyl)aniline;hydrochloride
CID 69170371
2-(3-fluorophenyl)ethanamine;undecan-1-amine
CID 158185766
1-(3-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66054204
6-(3-fluorophenyl)hexan-1-amine
CID 95437731
3-(2-aminophenyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43309193
2-(aminomethyl)aniline;ethane
CID 90697767

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine?
The IUPAC name of 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine (CID 67582379) is 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine?
The canonical SMILES for 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine is NCCc1cccc(F)c1.NCc1ccccc1N.NCc1ccccc1Sc1ccccc1CO.
What is the InChIKey of 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine?
The InChIKey is WQJQTSANPGSVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS.C8H10FN.C7H10N2/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16;9-8-3-1-2-7(6-8)4-5-10;8-5-6-3-1-2-4-7(6)9/h1-8,16H,9-10,15H2;1-3,6H,4-5,10H2;1-4H,5,8-9H2.
What are the key properties of 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine?
2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine has a molecular weight of 506.69 g/mol, XLogP of 4.84, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)aniline;[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol;2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 67582379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).