1-chloro-4-(dimethylamino)henicosan-2-ol

C23H48ClNO — CID 87772993

IUPAC1-chloro-4-(dimethylamino)henicosan-2-ol
SMILESCCCCCCCCCCCCCCCCCC(CC(O)CCl)N(C)C
InChIInChI=1S/C23H48ClNO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25(2)3)20-23(26)21-24/h22-23,26H,4-21H2,1-3H3
InChIKeyBSAXEUYCWODPJD-UHFFFAOYSA-N
MW390.10 g/mol
LogP7.17
Rot. Bonds20

About 1-chloro-4-(dimethylamino)henicosan-2-ol

1-chloro-4-(dimethylamino)henicosan-2-ol (PubChem CID 87772993) has the molecular formula C23H48ClNO and a molecular weight of 390.10 g/mol. Its IUPAC name is 1-chloro-4-(dimethylamino)henicosan-2-ol.

Molecular Properties

Compound Name1-chloro-4-(dimethylamino)henicosan-2-ol
PubChem CID87772993
Molecular FormulaC23H48ClNO
Molecular Weight390.10 g/mol
Exact Mass389.34
IUPAC Name1-chloro-4-(dimethylamino)henicosan-2-ol
SMILESCCCCCCCCCCCCCCCCCC(CC(O)CCl)N(C)C
InChIInChI=1S/C23H48ClNO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25(2)3)20-23(26)21-24/h22-23,26H,4-21H2,1-3H3
InChIKeyBSAXEUYCWODPJD-UHFFFAOYSA-N
XLogP7.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.10
LogP ≤ 57.17
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'}

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Related Compounds

4-(dimethylamino)pentadecane-1,2-diol
CID 90024616
1-chlorononadecan-2-ol
CID 54013510
(2R)-1-chlorooctan-2-ol
CID 12575177
N,N-dimethyltetracontan-19-amine
CID 45382230
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
N,N-dimethylicosan-5-amine
CID 19862397
1-chloro-N,N-dimethylheptadecan-6-amine;hydrobromide
CID 173305145
N,N,11-trimethylpentacosan-13-amine;hydrochloride
CID 173231447
(1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium
CID 158970129
13-(chloromethyl)pentacosane;N,N-dimethylmethanamine
CID 87988252

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(dimethylamino)henicosan-2-ol?
The IUPAC name of 1-chloro-4-(dimethylamino)henicosan-2-ol (CID 87772993) is 1-chloro-4-(dimethylamino)henicosan-2-ol.
What is the SMILES notation for 1-chloro-4-(dimethylamino)henicosan-2-ol?
The canonical SMILES for 1-chloro-4-(dimethylamino)henicosan-2-ol is CCCCCCCCCCCCCCCCCC(CC(O)CCl)N(C)C.
What is the InChIKey of 1-chloro-4-(dimethylamino)henicosan-2-ol?
The InChIKey is BSAXEUYCWODPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48ClNO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25(2)3)20-23(26)21-24/h22-23,26H,4-21H2,1-3H3.
What are the key properties of 1-chloro-4-(dimethylamino)henicosan-2-ol?
1-chloro-4-(dimethylamino)henicosan-2-ol has a molecular weight of 390.10 g/mol, XLogP of 7.17, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(dimethylamino)henicosan-2-ol is sourced from PubChem (CID 87772993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).