N-chloro-9-octylheptadecan-9-amine

C25H52ClN — CID 54006457

IUPACN-chloro-9-octylheptadecan-9-amine
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)NCl
InChIInChI=1S/C25H52ClN/c1-4-7-10-13-16-19-22-25(27-26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h27H,4-24H2,1-3H3
InChIKeyKPFFRZBRGRTBBD-UHFFFAOYSA-N
MW402.15 g/mol
LogP9.72
Rot. Bonds22

About N-chloro-9-octylheptadecan-9-amine

N-chloro-9-octylheptadecan-9-amine (PubChem CID 54006457) has the molecular formula C25H52ClN and a molecular weight of 402.15 g/mol. Its IUPAC name is N-chloro-9-octylheptadecan-9-amine.

Molecular Properties

Compound NameN-chloro-9-octylheptadecan-9-amine
PubChem CID54006457
Molecular FormulaC25H52ClN
Molecular Weight402.15 g/mol
Exact Mass401.38
IUPAC NameN-chloro-9-octylheptadecan-9-amine
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)NCl
InChIInChI=1S/C25H52ClN/c1-4-7-10-13-16-19-22-25(27-26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h27H,4-24H2,1-3H3
InChIKeyKPFFRZBRGRTBBD-UHFFFAOYSA-N
XLogP9.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.15
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-chloro-11-decylpentacosane
CID 19690403
1,1,1-trifluorohexadecane
CID 15685316
7-chloro-7-hexylheptadecane
CID 141000501
1,1,1-trichlorononane
CID 6420387
11-chloro-11-nonylhenicosane
CID 154304707
N-tert-butyl-3-ethyldodecan-3-amine
CID 151770171
3-chloro-3-methyloctadecane
CID 158282272
9,9-dioctyloctadecane
CID 19690418
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
8-hexyl-8-pentylhexadecane
CID 521602
azane;12-chloro-12-undecyltetracosane
CID 88840214

Frequently Asked Questions

What is the IUPAC name of N-chloro-9-octylheptadecan-9-amine?
The IUPAC name of N-chloro-9-octylheptadecan-9-amine (CID 54006457) is N-chloro-9-octylheptadecan-9-amine.
What is the SMILES notation for N-chloro-9-octylheptadecan-9-amine?
The canonical SMILES for N-chloro-9-octylheptadecan-9-amine is CCCCCCCCC(CCCCCCCC)(CCCCCCCC)NCl.
What is the InChIKey of N-chloro-9-octylheptadecan-9-amine?
The InChIKey is KPFFRZBRGRTBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52ClN/c1-4-7-10-13-16-19-22-25(27-26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h27H,4-24H2,1-3H3.
What are the key properties of N-chloro-9-octylheptadecan-9-amine?
N-chloro-9-octylheptadecan-9-amine has a molecular weight of 402.15 g/mol, XLogP of 9.72, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-9-octylheptadecan-9-amine is sourced from PubChem (CID 54006457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).