9-(3-chloro-3-methylbutyl)heptadecan-9-amine

C22H46ClN — CID 22138206

IUPAC9-(3-chloro-3-methylbutyl)heptadecan-9-amine
SMILESCCCCCCCCC(N)(CCCCCCCC)CCC(C)(C)Cl
InChIInChI=1S/C22H46ClN/c1-5-7-9-11-13-15-17-22(24,20-19-21(3,4)23)18-16-14-12-10-8-6-2/h5-20,24H2,1-4H3
InChIKeyVDOJGIMZEKVOKZ-UHFFFAOYSA-N
MW360.07 g/mol
LogP7.98
Rot. Bonds17

About 9-(3-chloro-3-methylbutyl)heptadecan-9-amine

9-(3-chloro-3-methylbutyl)heptadecan-9-amine (PubChem CID 22138206) has the molecular formula C22H46ClN and a molecular weight of 360.07 g/mol. Its IUPAC name is 9-(3-chloro-3-methylbutyl)heptadecan-9-amine.

Molecular Properties

Compound Name9-(3-chloro-3-methylbutyl)heptadecan-9-amine
PubChem CID22138206
Molecular FormulaC22H46ClN
Molecular Weight360.07 g/mol
Exact Mass359.33
IUPAC Name9-(3-chloro-3-methylbutyl)heptadecan-9-amine
SMILESCCCCCCCCC(N)(CCCCCCCC)CCC(C)(C)Cl
InChIInChI=1S/C22H46ClN/c1-5-7-9-11-13-15-17-22(24,20-19-21(3,4)23)18-16-14-12-10-8-6-2/h5-20,24H2,1-4H3
InChIKeyVDOJGIMZEKVOKZ-UHFFFAOYSA-N
XLogP7.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.07
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

11-decylhenicosan-11-amine
CID 19847882
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185
5-butylhexadecan-5-amine
CID 22244897
12-undecyltricosan-12-amine;hydrate
CID 173445536
2-chloro-2-methylheptadecane
CID 19869804
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
12-undecyltetracosan-12-amine;hydrochloride
CID 173403860
4-propylundecan-4-amine
CID 166728969
4-propylpentadecan-4-amine
CID 22244918
azane;2-chloro-2-methyltridecane
CID 87093642

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-3-methylbutyl)heptadecan-9-amine?
The IUPAC name of 9-(3-chloro-3-methylbutyl)heptadecan-9-amine (CID 22138206) is 9-(3-chloro-3-methylbutyl)heptadecan-9-amine.
What is the SMILES notation for 9-(3-chloro-3-methylbutyl)heptadecan-9-amine?
The canonical SMILES for 9-(3-chloro-3-methylbutyl)heptadecan-9-amine is CCCCCCCCC(N)(CCCCCCCC)CCC(C)(C)Cl.
What is the InChIKey of 9-(3-chloro-3-methylbutyl)heptadecan-9-amine?
The InChIKey is VDOJGIMZEKVOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46ClN/c1-5-7-9-11-13-15-17-22(24,20-19-21(3,4)23)18-16-14-12-10-8-6-2/h5-20,24H2,1-4H3.
What are the key properties of 9-(3-chloro-3-methylbutyl)heptadecan-9-amine?
9-(3-chloro-3-methylbutyl)heptadecan-9-amine has a molecular weight of 360.07 g/mol, XLogP of 7.98, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-3-methylbutyl)heptadecan-9-amine is sourced from PubChem (CID 22138206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).