N-deuteriohexadecan-4-amine

C16H35N — CID 175983839

IUPACN-deuteriohexadecan-4-amine
SMILES[2H]NC(CCC)CCCCCCCCCCCC
InChIInChI=1S/C16H35N/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h16H,3-15,17H2,1-2H3/i/hD
InChIKeyPXAUTYVAPRPCAD-DYCDLGHISA-N
MW242.47 g/mol
LogP5.42
Rot. Bonds14

About N-deuteriohexadecan-4-amine

N-deuteriohexadecan-4-amine (PubChem CID 175983839) has the molecular formula C16H35N and a molecular weight of 242.47 g/mol. Its IUPAC name is N-deuteriohexadecan-4-amine.

Molecular Properties

Compound NameN-deuteriohexadecan-4-amine
PubChem CID175983839
Molecular FormulaC16H35N
Molecular Weight242.47 g/mol
Exact Mass242.28
IUPAC NameN-deuteriohexadecan-4-amine
SMILES[2H]NC(CCC)CCCCCCCCCCCC
InChIInChI=1S/C16H35N/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h16H,3-15,17H2,1-2H3/i/hD
InChIKeyPXAUTYVAPRPCAD-DYCDLGHISA-N
XLogP5.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-tridecan-4-amine
CID 150614684
nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342
decan-4-amine;hydrochloride
CID 87728109
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
tridecan-3-amine
CID 19435959
icosane-5,10,16-triamine
CID 88870264
(4S)-nonadecan-4-ol
CID 89325355
decane-1,2-diamine
CID 517618

Frequently Asked Questions

What is the IUPAC name of N-deuteriohexadecan-4-amine?
The IUPAC name of N-deuteriohexadecan-4-amine (CID 175983839) is N-deuteriohexadecan-4-amine.
What is the SMILES notation for N-deuteriohexadecan-4-amine?
The canonical SMILES for N-deuteriohexadecan-4-amine is [2H]NC(CCC)CCCCCCCCCCCC.
What is the InChIKey of N-deuteriohexadecan-4-amine?
The InChIKey is PXAUTYVAPRPCAD-DYCDLGHISA-N. The full InChI is InChI=1S/C16H35N/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h16H,3-15,17H2,1-2H3/i/hD.
What are the key properties of N-deuteriohexadecan-4-amine?
N-deuteriohexadecan-4-amine has a molecular weight of 242.47 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-deuteriohexadecan-4-amine is sourced from PubChem (CID 175983839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).