acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride

C19H42ClNO3 — CID 175116367

IUPACacetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride
SMILESCC(=O)O.CCCCCCCCCCCCC(C)(C)C(O)CN.Cl
InChIInChI=1S/C17H37NO.C2H4O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)16(19)15-18;1-2(3)4;/h16,19H,4-15,18H2,1-3H3;1H3,(H,3,4);1H
InChIKeyMEZXWQXRZCKKQL-UHFFFAOYSA-N
MW368.00 g/mol
LogP5.16
Rot. Bonds13

About acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride

acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride (PubChem CID 175116367) has the molecular formula C19H42ClNO3 and a molecular weight of 368.00 g/mol. Its IUPAC name is acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride.

Molecular Properties

Compound Nameacetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride
PubChem CID175116367
Molecular FormulaC19H42ClNO3
Molecular Weight368.00 g/mol
Exact Mass367.29
IUPAC Nameacetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride
SMILESCC(=O)O.CCCCCCCCCCCCC(C)(C)C(O)CN.Cl
InChIInChI=1S/C17H37NO.C2H4O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)16(19)15-18;1-2(3)4;/h16,19H,4-15,18H2,1-3H3;1H3,(H,3,4);1H
InChIKeyMEZXWQXRZCKKQL-UHFFFAOYSA-N
XLogP5.16
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.00
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethylhexadecan-3-ol
CID 168719984
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
3,3-dimethylnonan-2-ol
CID 19931299
3,3-dimethyldecan-2-ol
CID 87975868
acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
2-amino-2-octadecylicosanoic acid
CID 18935913
4-amino-2,2-dipentylbutane-1,3-diol
CID 88820796

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride?
The IUPAC name of acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride (CID 175116367) is acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride.
What is the SMILES notation for acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride?
The canonical SMILES for acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride is CC(=O)O.CCCCCCCCCCCCC(C)(C)C(O)CN.Cl.
What is the InChIKey of acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride?
The InChIKey is MEZXWQXRZCKKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO.C2H4O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)16(19)15-18;1-2(3)4;/h16,19H,4-15,18H2,1-3H3;1H3,(H,3,4);1H.
What are the key properties of acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride?
acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride has a molecular weight of 368.00 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride is sourced from PubChem (CID 175116367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).