1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol

C19H39NO — CID 91057975

IUPAC1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol
SMILESC=C(C(C)CCCCCC)C(CCCCC(C)C)C(N)O
InChIInChI=1S/C19H39NO/c1-6-7-8-9-13-16(4)17(5)18(19(20)21)14-11-10-12-15(2)3/h15-16,18-19,21H,5-14,20H2,1-4H3
InChIKeyZUMHDMOCNOXWDJ-UHFFFAOYSA-N
MW297.53 g/mol
LogP5.26
Rot. Bonds13

About 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol

1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol (PubChem CID 91057975) has the molecular formula C19H39NO and a molecular weight of 297.53 g/mol. Its IUPAC name is 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol.

Molecular Properties

Compound Name1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol
PubChem CID91057975
Molecular FormulaC19H39NO
Molecular Weight297.53 g/mol
Exact Mass297.30
IUPAC Name1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol
SMILESC=C(C(C)CCCCCC)C(CCCCC(C)C)C(N)O
InChIInChI=1S/C19H39NO/c1-6-7-8-9-13-16(4)17(5)18(19(20)21)14-11-10-12-15(2)3/h15-16,18-19,21H,5-14,20H2,1-4H3
InChIKeyZUMHDMOCNOXWDJ-UHFFFAOYSA-N
XLogP5.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Amino-2-methyl-7-propan-2-ylnon-8-en-1-ol
CID 19790828
3-(Aminomethyl)nonadec-10-en-1-ol
CID 54391773
(Z)-1-amino-2-[(Z)-octadec-9-enyl]icos-11-en-1-ol
CID 88006924
(Z)-3-(aminomethyl)nonadec-10-en-1-ol
CID 88627061
Amino-(2-ethylcyclohex-2-en-1-yl)methanol
CID 123580347
Amino-(2-methylidenecyclohexyl)methanol
CID 134292224
11-Amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol
CID 137457153
(1S,2S,7S)-1-amino-2-methyl-7-propan-2-ylnon-8-en-1-ol
CID 140368184
(Z,10R)-21-amino-4-propylhenicos-12-en-10-ol
CID 140532013
(Z,9R)-20-amino-3-ethylicos-11-en-9-ol
CID 140532015
(Z,11R)-22-amino-5-butyldocos-13-en-11-ol
CID 140532016
3-(3-Amino-1-cyclopropylpropyl)-9-methyl-5-methylidenedec-9-en-2-ol
CID 143226655

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol?
The IUPAC name of 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol (CID 91057975) is 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol.
What is the SMILES notation for 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol?
The canonical SMILES for 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol is C=C(C(C)CCCCCC)C(CCCCC(C)C)C(N)O.
What is the InChIKey of 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol?
The InChIKey is ZUMHDMOCNOXWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO/c1-6-7-8-9-13-16(4)17(5)18(19(20)21)14-11-10-12-15(2)3/h15-16,18-19,21H,5-14,20H2,1-4H3.
What are the key properties of 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol?
1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol has a molecular weight of 297.53 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methyl-2-(5-methylhexyl)-3-methylidenedecan-1-ol is sourced from PubChem (CID 91057975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).