1-(3-aminophenyl)-5-methylheptan-3-one

C14H21NO — CID 116603308

IUPAC1-(3-aminophenyl)-5-methylheptan-3-one
SMILESCCC(C)CC(=O)CCc1cccc(N)c1
InChIInChI=1S/C14H21NO/c1-3-11(2)9-14(16)8-7-12-5-4-6-13(15)10-12/h4-6,10-11H,3,7-9,15H2,1-2H3
InChIKeyNCILTYOSTNSCBX-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.21
Rot. Bonds6

About 1-(3-aminophenyl)-5-methylheptan-3-one

1-(3-aminophenyl)-5-methylheptan-3-one (PubChem CID 116603308) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(3-aminophenyl)-5-methylheptan-3-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-5-methylheptan-3-one
PubChem CID116603308
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(3-aminophenyl)-5-methylheptan-3-one
SMILESCCC(C)CC(=O)CCc1cccc(N)c1
InChIInChI=1S/C14H21NO/c1-3-11(2)9-14(16)8-7-12-5-4-6-13(15)10-12/h4-6,10-11H,3,7-9,15H2,1-2H3
InChIKeyNCILTYOSTNSCBX-UHFFFAOYSA-N
XLogP3.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(3-methylphenyl)heptan-3-one
CID 105091725
3-(3-aminophenyl)-N-methyl-N-(2-methylbutyl)propanamide
CID 43308993
pentan-3-yl 3-(3-aminophenyl)propanoate
CID 80701081
3-(3-aminophenyl)-N-(3-methylpentan-2-yl)propanamide
CID 54955617
3-(3-aminophenyl)-N-ethyl-N-propan-2-ylpropanamide
CID 43309224
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
1-(3-aminophenyl)-4-ethylhexan-2-one
CID 116577226
3-(3-aminophenyl)-N-(1-hydroxypropan-2-yl)-N-methylpropanamide
CID 104550949
6-amino-5-methyl-1-phenylhexan-3-one
CID 116596581
5-methyl-1-thiophen-2-ylheptan-3-one
CID 114973234
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
3-[2-(2-methylbutylamino)ethyl]aniline
CID 65347855

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-5-methylheptan-3-one?
The IUPAC name of 1-(3-aminophenyl)-5-methylheptan-3-one (CID 116603308) is 1-(3-aminophenyl)-5-methylheptan-3-one.
What is the SMILES notation for 1-(3-aminophenyl)-5-methylheptan-3-one?
The canonical SMILES for 1-(3-aminophenyl)-5-methylheptan-3-one is CCC(C)CC(=O)CCc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-5-methylheptan-3-one?
The InChIKey is NCILTYOSTNSCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-11(2)9-14(16)8-7-12-5-4-6-13(15)10-12/h4-6,10-11H,3,7-9,15H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-5-methylheptan-3-one?
1-(3-aminophenyl)-5-methylheptan-3-one has a molecular weight of 219.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-5-methylheptan-3-one is sourced from PubChem (CID 116603308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).