3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride

C25H48ClNO — CID 173297757

IUPAC3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride
SMILESCCCCCCCCCCCCCCC(Cc1ccccc1)C(C)(C)N.Cl.O
InChIInChI=1S/C25H45N.ClH.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(25(2,3)26)22-23-19-16-15-17-20-23;;/h15-17,19-20,24H,4-14,18,21-22,26H2,1-3H3;1H;1H2
InChIKeyHOKHSYCBWQOBFY-UHFFFAOYSA-N
MW414.12 g/mol
LogP7.27
Rot. Bonds16

About 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride

3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride (PubChem CID 173297757) has the molecular formula C25H48ClNO and a molecular weight of 414.12 g/mol. Its IUPAC name is 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride.

Molecular Properties

Compound Name3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride
PubChem CID173297757
Molecular FormulaC25H48ClNO
Molecular Weight414.12 g/mol
Exact Mass413.34
IUPAC Name3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride
SMILESCCCCCCCCCCCCCCC(Cc1ccccc1)C(C)(C)N.Cl.O
InChIInChI=1S/C25H45N.ClH.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(25(2,3)26)22-23-19-16-15-17-20-23;;/h15-17,19-20,24H,4-14,18,21-22,26H2,1-3H3;1H;1H2
InChIKeyHOKHSYCBWQOBFY-UHFFFAOYSA-N
XLogP7.27
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.12
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-benzyl-2-methylheptadecan-2-amine;hydrate;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

3-benzyl-2-methyltridecan-2-amine
CID 11153328
3-benzyl-2-methylheptan-2-amine;hydrochloride
CID 173427146
2,3-dibenzyl-1-phenylnonan-2-amine;hydrochloride
CID 173158521
2-(2-chloropropan-2-yl)tridecylbenzene
CID 175479853
(3-benzyl-2-methyldecan-2-yl)phosphane;hydroiodide
CID 173157860
2-(1,1-dimethoxyethyl)decylbenzene
CID 151688969
(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate
CID 173347263
5-benzyl-4-propylnonan-4-amine;hydrochloride
CID 173427101
3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid
CID 173395552
(6-benzyl-5-butyltetradecan-5-yl)arsane
CID 173347264
azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride
CID 159602432
(2,3-dibenzyl-1-phenyldecan-2-yl)phosphane;hydrobromide
CID 173157523

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride?
The IUPAC name of 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride (CID 173297757) is 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride.
What is the SMILES notation for 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride?
The canonical SMILES for 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride is CCCCCCCCCCCCCCC(Cc1ccccc1)C(C)(C)N.Cl.O.
What is the InChIKey of 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride?
The InChIKey is HOKHSYCBWQOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N.ClH.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(25(2,3)26)22-23-19-16-15-17-20-23;;/h15-17,19-20,24H,4-14,18,21-22,26H2,1-3H3;1H;1H2.
What are the key properties of 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride?
3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride has a molecular weight of 414.12 g/mol, XLogP of 7.27, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride is sourced from PubChem (CID 173297757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).