4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one

C16H24N2O — CID 123779727

IUPAC4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one
SMILES[H]/N=C(\C)C(Cc1ccc(N)cc1)C(CCC)C(C)=O
InChIInChI=1S/C16H24N2O/c1-4-5-15(12(3)19)16(11(2)17)10-13-6-8-14(18)9-7-13/h6-9,15-17H,4-5,10,18H2,1-3H3/b17-11+
InChIKeyAVKIKOSVMAMVPD-GZTJUZNOSA-N
MW260.38 g/mol
LogP3.47
Rot. Bonds7

About 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one

4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one (PubChem CID 123779727) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one
PubChem CID123779727
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one
SMILES[H]/N=C(\C)C(Cc1ccc(N)cc1)C(CCC)C(C)=O
InChIInChI=1S/C16H24N2O/c1-4-5-15(12(3)19)16(11(2)17)10-13-6-8-14(18)9-7-13/h6-9,15-17H,4-5,10,18H2,1-3H3/b17-11+
InChIKeyAVKIKOSVMAMVPD-GZTJUZNOSA-N
XLogP3.47
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-iminopentan-3-yl)aniline
CID 174558407
2-[1-(4-aminophenyl)propan-2-ylamino]pentanoic acid
CID 82257201
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
(4R)-4-amino-5-(4-aminophenyl)pentanoic acid
CID 66644557
2-benzyl-3-iminobutanoic acid
CID 54098054
2-(4-aminophenyl)-N-hex-1-yn-3-ylacetamide
CID 106223446
N-[(4-aminophenyl)methyl]-2-methylpentanamide
CID 60891259
3-(4-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309033
N-[2-(4-aminophenyl)ethyl]-2-methylpentanamide
CID 61218501
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
4-(2-hexyldecyl)aniline
CID 68751283

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one?
The IUPAC name of 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one (CID 123779727) is 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one?
The canonical SMILES for 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one is [H]/N=C(\C)C(Cc1ccc(N)cc1)C(CCC)C(C)=O.
What is the InChIKey of 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one?
The InChIKey is AVKIKOSVMAMVPD-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-5-15(12(3)19)16(11(2)17)10-13-6-8-14(18)9-7-13/h6-9,15-17H,4-5,10,18H2,1-3H3/b17-11+.
What are the key properties of 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one?
4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one has a molecular weight of 260.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]-5-imino-3-propylhexan-2-one is sourced from PubChem (CID 123779727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).