4-phenylbutan-1-amine;4-phenylbutan-2-one

C20H27NO — CID 143577690

IUPAC4-phenylbutan-1-amine;4-phenylbutan-2-one
SMILESCC(=O)CCc1ccccc1.NCCCCc1ccccc1
InChIInChI=1S/C10H15N.C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10;1-9(11)7-8-10-5-3-2-4-6-10/h1-3,6-7H,4-5,8-9,11H2;2-6H,7-8H2,1H3
InChIKeyFDSGDDCCIAXUOG-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.18
Rot. Bonds7

About 4-phenylbutan-1-amine;4-phenylbutan-2-one

4-phenylbutan-1-amine;4-phenylbutan-2-one (PubChem CID 143577690) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-phenylbutan-1-amine;4-phenylbutan-2-one.

Molecular Properties

Compound Name4-phenylbutan-1-amine;4-phenylbutan-2-one
PubChem CID143577690
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-phenylbutan-1-amine;4-phenylbutan-2-one
SMILESCC(=O)CCc1ccccc1.NCCCCc1ccccc1
InChIInChI=1S/C10H15N.C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10;1-9(11)7-8-10-5-3-2-4-6-10/h1-3,6-7H,4-5,8-9,11H2;2-6H,7-8H2,1H3
InChIKeyFDSGDDCCIAXUOG-UHFFFAOYSA-N
XLogP4.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-phenylpentan-2-one
CID 16701
13-phenyltridecan-1-amine
CID 19801439
4-phenylbutan-1-amine;hydrochloride
CID 44630065
8-amino-1-phenyloctan-4-one
CID 116571907
phenol;4-phenylbutan-2-one
CID 160537429
4-phenylbutan-2-one;prop-1-ene
CID 166128425
benzene;3-phenylpropan-1-amine
CID 174865683
butyl acetate;4-phenylbutan-2-one
CID 174875943
3-phenylpropan-1-amine;propane
CID 70273467
4-(4-hexylphenyl)butan-2-one
CID 67820742
13-phenyltridecane-2,4-dione
CID 19792481
1,9-diphenylnonan-5-one
CID 23467830

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutan-1-amine;4-phenylbutan-2-one?
The IUPAC name of 4-phenylbutan-1-amine;4-phenylbutan-2-one (CID 143577690) is 4-phenylbutan-1-amine;4-phenylbutan-2-one.
What is the SMILES notation for 4-phenylbutan-1-amine;4-phenylbutan-2-one?
The canonical SMILES for 4-phenylbutan-1-amine;4-phenylbutan-2-one is CC(=O)CCc1ccccc1.NCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutan-1-amine;4-phenylbutan-2-one?
The InChIKey is FDSGDDCCIAXUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10;1-9(11)7-8-10-5-3-2-4-6-10/h1-3,6-7H,4-5,8-9,11H2;2-6H,7-8H2,1H3.
What are the key properties of 4-phenylbutan-1-amine;4-phenylbutan-2-one?
4-phenylbutan-1-amine;4-phenylbutan-2-one has a molecular weight of 297.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutan-1-amine;4-phenylbutan-2-one is sourced from PubChem (CID 143577690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).