ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine

C14H27N — CID 170600051

IUPACethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine
SMILESC=C/C=C(\C=C)NCCCC(C)C.CC
InChIInChI=1S/C12H21N.C2H6/c1-5-8-12(6-2)13-10-7-9-11(3)4;1-2/h5-6,8,11,13H,1-2,7,9-10H2,3-4H3;1-2H3/b12-8+;
InChIKeyGUMSZVYWSORSLT-MXZHIVQLSA-N
MW209.38 g/mol
LogP4.29
Rot. Bonds7

About ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine

ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine (PubChem CID 170600051) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound Nameethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine
PubChem CID170600051
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Nameethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine
SMILESC=C/C=C(\C=C)NCCCC(C)C.CC
InChIInChI=1S/C12H21N.C2H6/c1-5-8-12(6-2)13-10-7-9-11(3)4;1-2/h5-6,8,11,13H,1-2,7,9-10H2,3-4H3;1-2H3/b12-8+;
InChIKeyGUMSZVYWSORSLT-MXZHIVQLSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(8-methylnonyl)prop-2-enamide;prop-2-enoic acid
CID 158939992
1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine
CID 170319243
14-methyl-N-(4-methylpentyl)pentadec-1-en-2-amine
CID 170250998
S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate
CID 170419643
3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid
CID 144971158
N-(4-methylpentyl)propanamide
CID 54140551
5-methyl-N-(4-methylpent-1-en-2-yl)hexan-1-amine
CID 139520172
1-amino-3-(4-methylpentyl)urea
CID 63004667
N-(4-methylpentyl)-9-(prop-1-en-2-ylamino)nonanamide
CID 168959940
(E)-N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]prop-1-ene-1,3-diamine
CID 167384299
2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79286173

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine?
The IUPAC name of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine (CID 170600051) is ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine.
What is the SMILES notation for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine?
The canonical SMILES for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine is C=C/C=C(\C=C)NCCCC(C)C.CC.
What is the InChIKey of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine?
The InChIKey is GUMSZVYWSORSLT-MXZHIVQLSA-N. The full InChI is InChI=1S/C12H21N.C2H6/c1-5-8-12(6-2)13-10-7-9-11(3)4;1-2/h5-6,8,11,13H,1-2,7,9-10H2,3-4H3;1-2H3/b12-8+;.
What are the key properties of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine?
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine has a molecular weight of 209.38 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 170600051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).