1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine

C22H46ClNO — CID 121437265

IUPAC1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine
SMILESCC(O)Cl.CCCCCCCC/C=C\CCCCCCCCN(C)C
InChIInChI=1S/C20H41N.C2H5ClO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2(3)4/h11-12H,4-10,13-20H2,1-3H3;2,4H,1H3/b12-11-;
InChIKeyOASJAKXLDPOPPT-AFEZEDKISA-N
MW376.07 g/mol
LogP7.15
Rot. Bonds16

About 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine

1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine (PubChem CID 121437265) has the molecular formula C22H46ClNO and a molecular weight of 376.07 g/mol. Its IUPAC name is 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine.

Molecular Properties

Compound Name1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine
PubChem CID121437265
Molecular FormulaC22H46ClNO
Molecular Weight376.07 g/mol
Exact Mass375.33
IUPAC Name1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine
SMILESCC(O)Cl.CCCCCCCC/C=C\CCCCCCCCN(C)C
InChIInChI=1S/C20H41N.C2H5ClO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2(3)4/h11-12H,4-10,13-20H2,1-3H3;2,4H,1H3/b12-11-;
InChIKeyOASJAKXLDPOPPT-AFEZEDKISA-N
XLogP7.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.07
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658
N,N-dimethylheptadec-3-en-1-amine;hydrochloride
CID 173393546
(E)-N,N-dimethylnon-3-en-1-amine
CID 13212920
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
2-aminoacetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine
CID 88520561
N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine
CID 71498362
(Z)-N,N-dimethyl-7-[(Z)-non-6-en-2-yl]heptadec-11-en-1-amine
CID 166796288
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994

Frequently Asked Questions

What is the IUPAC name of 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine?
The IUPAC name of 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine (CID 121437265) is 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine.
What is the SMILES notation for 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine?
The canonical SMILES for 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine is CC(O)Cl.CCCCCCCC/C=C\CCCCCCCCN(C)C.
What is the InChIKey of 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine?
The InChIKey is OASJAKXLDPOPPT-AFEZEDKISA-N. The full InChI is InChI=1S/C20H41N.C2H5ClO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2(3)4/h11-12H,4-10,13-20H2,1-3H3;2,4H,1H3/b12-11-;.
What are the key properties of 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine?
1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine has a molecular weight of 376.07 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine is sourced from PubChem (CID 121437265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).