4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine

C16H26N2 — CID 114929825

IUPAC4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine
SMILESC=CCN(CC(N)CCc1ccccc1)C(C)C
InChIInChI=1S/C16H26N2/c1-4-12-18(14(2)3)13-16(17)11-10-15-8-6-5-7-9-15/h4-9,14,16H,1,10-13,17H2,2-3H3
InChIKeyUHRNRGDMQPWWDZ-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.84
Rot. Bonds8

About 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine

4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine (PubChem CID 114929825) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine.

Molecular Properties

Compound Name4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine
PubChem CID114929825
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine
SMILESC=CCN(CC(N)CCc1ccccc1)C(C)C
InChIInChI=1S/C16H26N2/c1-4-12-18(14(2)3)13-16(17)11-10-15-8-6-5-7-9-15/h4-9,14,16H,1,10-13,17H2,2-3H3
InChIKeyUHRNRGDMQPWWDZ-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N-dimethyl-4-phenylbutane-1,2-diamine
CID 69151806
1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine
CID 114929591
1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929647
(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine
CID 112737317
(2S)-4-phenylbutan-2-amine
CID 6994564
ethene;3-methylbutylbenzene
CID 145421013
(2R)-1-N-benzyl-1-N-propan-2-ylbutane-1,2-diamine
CID 130522033
(3R)-1-phenylhexan-3-amine
CID 66612996
1,4-diphenylbutan-2-amine
CID 60820174
1-N-methyl-4-phenyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 114929811
(2S)-2-amino-N-(2-phenylethyl)-N-prop-2-enylpropanamide;hydrochloride
CID 119305394
1-methylsulfonyl-4-phenylbutan-2-amine
CID 115601043

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine?
The IUPAC name of 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine (CID 114929825) is 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine.
What is the SMILES notation for 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine?
The canonical SMILES for 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine is C=CCN(CC(N)CCc1ccccc1)C(C)C.
What is the InChIKey of 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine?
The InChIKey is UHRNRGDMQPWWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-12-18(14(2)3)13-16(17)11-10-15-8-6-5-7-9-15/h4-9,14,16H,1,10-13,17H2,2-3H3.
What are the key properties of 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine?
4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine has a molecular weight of 246.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine is sourced from PubChem (CID 114929825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).