(2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine

C16H21N — CID 170263201

IUPAC(2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine
SMILESC=C/C(=C\C=C/C)[C@@H](C)NCc1ccccc1
InChIInChI=1S/C16H21N/c1-4-6-12-16(5-2)14(3)17-13-15-10-8-7-9-11-15/h4-12,14,17H,2,13H2,1,3H3/b6-4-,16-12+/t14-/m1/s1
InChIKeyJUXSSSCTDGBUMY-NOJPNFPWSA-N
MW227.35 g/mol
LogP3.85
Rot. Bonds6

About (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine

(2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine (PubChem CID 170263201) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine.

Molecular Properties

Compound Name(2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine
PubChem CID170263201
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine
SMILESC=C/C(=C\C=C/C)[C@@H](C)NCc1ccccc1
InChIInChI=1S/C16H21N/c1-4-6-12-16(5-2)14(3)17-13-15-10-8-7-9-11-15/h4-12,14,17H,2,13H2,1,3H3/b6-4-,16-12+/t14-/m1/s1
InChIKeyJUXSSSCTDGBUMY-NOJPNFPWSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-amine
CID 164573224
(2E,4E)-2-ethenyl-N-(1-phenylethyl)hexa-2,4-dien-1-amine
CID 21102554
(2E)-N-benzyl-1-phenyl-2-(trimethylsilylmethylidene)but-3-en-1-amine
CID 102492362
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene;(2Z,4Z)-hexa-2,4-diene
CID 145283971
ethane;(3Z,5Z)-3-propan-2-ylhepta-1,3,5-triene
CID 142182203
N-benzylpent-3-en-2-amine
CID 71339896
(4E)-N-benzylhexa-1,4-dien-3-amine
CID 11513891
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
N-benzyl-4-methylpent-2-en-3-amine
CID 118670841
(E)-N-benzyl-4-ethenyl-2-methyldec-4-en-3-amine
CID 102298348
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
(2S,3Z,5E)-N-benzyl-1-phenylhepta-3,5-dien-2-amine
CID 10707695

Frequently Asked Questions

What is the IUPAC name of (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine?
The IUPAC name of (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine (CID 170263201) is (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine.
What is the SMILES notation for (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine?
The canonical SMILES for (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine is C=C/C(=C\C=C/C)[C@@H](C)NCc1ccccc1.
What is the InChIKey of (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine?
The InChIKey is JUXSSSCTDGBUMY-NOJPNFPWSA-N. The full InChI is InChI=1S/C16H21N/c1-4-6-12-16(5-2)14(3)17-13-15-10-8-7-9-11-15/h4-12,14,17H,2,13H2,1,3H3/b6-4-,16-12+/t14-/m1/s1.
What are the key properties of (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine?
(2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine has a molecular weight of 227.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5Z)-N-benzyl-3-ethenylhepta-3,5-dien-2-amine is sourced from PubChem (CID 170263201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).