ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol

C14H31NO — CID 177180640

IUPACethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol
SMILESC=C(NCCC)C(C)(C)CC(C)CO.CC
InChIInChI=1S/C12H25NO.C2H6/c1-6-7-13-11(3)12(4,5)8-10(2)9-14;1-2/h10,13-14H,3,6-9H2,1-2,4-5H3;1-2H3
InChIKeyMMABSCYOFJZWRA-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.57
Rot. Bonds7

About ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol

ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol (PubChem CID 177180640) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol.

Molecular Properties

Compound Nameethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol
PubChem CID177180640
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Nameethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol
SMILESC=C(NCCC)C(C)(C)CC(C)CO.CC
InChIInChI=1S/C12H25NO.C2H6/c1-6-7-13-11(3)12(4,5)8-10(2)9-14;1-2/h10,13-14H,3,6-9H2,1-2,4-5H3;1-2H3
InChIKeyMMABSCYOFJZWRA-UHFFFAOYSA-N
XLogP3.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

O-[5-(3,3-dimethylbutylamino)hex-5-enyl]hydroxylamine
CID 134403239
(2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol
CID 146359257
3-Methyl-6-(methylamino)hept-6-en-2-ol
CID 166966011
5-(4,4,6,6,8,8-Hexamethylnon-1-en-2-ylamino)-2,2,4,4-tetramethylpentan-1-ol
CID 167513339
5-(Hex-5-en-2-ylamino)-4,4-dimethylpentan-1-ol
CID 104583089
5-(Hex-5-en-2-ylamino)-2-methylpentan-1-ol
CID 104583619
5-(But-3-enylamino)-4,4-dimethylpentan-1-ol
CID 106146996
5-(Hept-6-enylamino)-4,4-dimethylpentan-1-ol
CID 106147034
4,4-Dimethyl-5-(3-methylbut-3-enylamino)pentan-1-ol
CID 106147135
4,4-Dimethyl-5-(pent-4-enylamino)pentan-1-ol
CID 106147227
2-Methyl-5-(pent-4-enylamino)pentan-1-ol
CID 106160269
2,2-Dimethyl-5-(3-methylhex-5-en-2-ylamino)pentan-1-ol
CID 115723360

Frequently Asked Questions

What is the IUPAC name of ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol?
The IUPAC name of ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol (CID 177180640) is ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol.
What is the SMILES notation for ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol?
The canonical SMILES for ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol is C=C(NCCC)C(C)(C)CC(C)CO.CC.
What is the InChIKey of ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol?
The InChIKey is MMABSCYOFJZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C2H6/c1-6-7-13-11(3)12(4,5)8-10(2)9-14;1-2/h10,13-14H,3,6-9H2,1-2,4-5H3;1-2H3.
What are the key properties of ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol?
ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol has a molecular weight of 229.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,4,4-trimethyl-5-(propylamino)hex-5-en-1-ol is sourced from PubChem (CID 177180640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).