2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride

C21H44ClN — CID 173035002

IUPAC2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride
SMILESC=CCC(CCCCCCCCCCCCCC)C(C)(C)N.Cl
InChIInChI=1S/C21H43N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-20(18-6-2)21(3,4)22;/h6,20H,2,5,7-19,22H2,1,3-4H3;1H
InChIKeyQBRWQUKKVFIVOH-UHFFFAOYSA-N
MW346.04 g/mol
LogP7.43
Rot. Bonds16

About 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride

2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride (PubChem CID 173035002) has the molecular formula C21H44ClN and a molecular weight of 346.04 g/mol. Its IUPAC name is 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride
PubChem CID173035002
Molecular FormulaC21H44ClN
Molecular Weight346.04 g/mol
Exact Mass345.32
IUPAC Name2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride
SMILESC=CCC(CCCCCCCCCCCCCC)C(C)(C)N.Cl
InChIInChI=1S/C21H43N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-20(18-6-2)21(3,4)22;/h6,20H,2,5,7-19,22H2,1,3-4H3;1H
InChIKeyQBRWQUKKVFIVOH-UHFFFAOYSA-N
XLogP7.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.04
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine
CID 87990081
5-butyl-6-prop-2-enylnonadecan-5-amine
CID 22597091
3-ethyl-2-methylnonan-2-amine
CID 175488413
3-hexyl-2-methylundecan-2-amine
CID 89005835
3-ethyl-2-methylnonadecan-2-amine;hydrobromide
CID 173248519
azane;5-butyl-5-chloro-6-prop-2-enylhexadecane
CID 88835528
2,3-dimethylhexadecan-2-amine
CID 87479269
4-prop-2-enylpentadec-1-ene
CID 54427529
3,4-diethylnonan-3-amine;hydrochloride
CID 173157621
17-prop-2-enyltetratriacontane
CID 173452630
4-(2-aminopropan-2-yl)icosan-2-ol
CID 87495669
2,3-dimethylnonan-2-amine;hydrofluoride
CID 173042328

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride?
The IUPAC name of 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride (CID 173035002) is 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride.
What is the SMILES notation for 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride?
The canonical SMILES for 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride is C=CCC(CCCCCCCCCCCCCC)C(C)(C)N.Cl.
What is the InChIKey of 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride?
The InChIKey is QBRWQUKKVFIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-20(18-6-2)21(3,4)22;/h6,20H,2,5,7-19,22H2,1,3-4H3;1H.
What are the key properties of 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride?
2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride has a molecular weight of 346.04 g/mol, XLogP of 7.43, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride is sourced from PubChem (CID 173035002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).