(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine

C23H27N — CID 15527138

IUPAC(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine
SMILESC=CCN(Cc1ccccc1)[C@H](C#Cc1ccccc1)CCCC
InChIInChI=1S/C23H27N/c1-3-5-16-23(18-17-21-12-8-6-9-13-21)24(19-4-2)20-22-14-10-7-11-15-22/h4,6-15,23H,2-3,5,16,19-20H2,1H3/t23-/m0/s1
InChIKeyNFNKHJUAFRPNDV-QHCPKHFHSA-N
MW317.48 g/mol
LogP5.29
Rot. Bonds8

About (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine

(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine (PubChem CID 15527138) has the molecular formula C23H27N and a molecular weight of 317.48 g/mol. Its IUPAC name is (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine.

Molecular Properties

Compound Name(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine
PubChem CID15527138
Molecular FormulaC23H27N
Molecular Weight317.48 g/mol
Exact Mass317.21
IUPAC Name(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine
SMILESC=CCN(Cc1ccccc1)[C@H](C#Cc1ccccc1)CCCC
InChIInChI=1S/C23H27N/c1-3-5-16-23(18-17-21-12-8-6-9-13-21)24(19-4-2)20-22-14-10-7-11-15-22/h4,6-15,23H,2-3,5,16,19-20H2,1H3/t23-/m0/s1
InChIKeyNFNKHJUAFRPNDV-QHCPKHFHSA-N
XLogP5.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(1-phenylhept-1-yn-3-yl)hydroxylamine
CID 101462784
N-benzyl-1,3-diphenyl-N-prop-2-enylprop-2-yn-1-amine
CID 135025577
(3S)-N,N-dibenzyl-1-trimethylsilylhept-1-yn-3-amine
CID 11473957
N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine
CID 4266736
N,N-diethyl-1,4-diphenylbut-3-yn-2-amine
CID 23239570
N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide
CID 10019775
N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine
CID 102105141
[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene
CID 12964189
ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
CID 86069558
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine?
The IUPAC name of (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine (CID 15527138) is (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine.
What is the SMILES notation for (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine?
The canonical SMILES for (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine is C=CCN(Cc1ccccc1)[C@H](C#Cc1ccccc1)CCCC.
What is the InChIKey of (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine?
The InChIKey is NFNKHJUAFRPNDV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N/c1-3-5-16-23(18-17-21-12-8-6-9-13-21)24(19-4-2)20-22-14-10-7-11-15-22/h4,6-15,23H,2-3,5,16,19-20H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine?
(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine has a molecular weight of 317.48 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine is sourced from PubChem (CID 15527138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).