N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine

C31H63N — CID 138529106

IUPACN,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
SMILESCCCCCCCCCC1CC1CCCCCCCC(CCCCCCCCC)N(C)C
InChIInChI=1S/C31H63N/c1-5-7-9-11-13-16-20-24-29-28-30(29)25-21-17-15-19-23-27-31(32(3)4)26-22-18-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3
InChIKeyKGCBLZVGPIESBP-UHFFFAOYSA-N
MW449.85 g/mol
LogP10.56
Rot. Bonds25

About N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine

N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine (PubChem CID 138529106) has the molecular formula C31H63N and a molecular weight of 449.85 g/mol. Its IUPAC name is N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
PubChem CID138529106
Molecular FormulaC31H63N
Molecular Weight449.85 g/mol
Exact Mass449.50
IUPAC NameN,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
SMILESCCCCCCCCCC1CC1CCCCCCCC(CCCCCCCCC)N(C)C
InChIInChI=1S/C31H63N/c1-5-7-9-11-13-16-20-24-29-28-30(29)25-21-17-15-19-23-27-31(32(3)4)26-22-18-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3
InChIKeyKGCBLZVGPIESBP-UHFFFAOYSA-N
XLogP10.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.85
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623
1-(2-dodecylcyclopropyl)-N,N-dimethyltetradecan-5-amine
CID 126711427
(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
CID 126566336
1-[(1S,2S)-2-(cyclopropylmethyl)cyclopropyl]-N,N-dimethylnonadecan-10-amine
CID 142721086
9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine
CID 121245733
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine?
The IUPAC name of N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine (CID 138529106) is N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine.
What is the SMILES notation for N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine?
The canonical SMILES for N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine is CCCCCCCCCC1CC1CCCCCCCC(CCCCCCCCC)N(C)C.
What is the InChIKey of N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine?
The InChIKey is KGCBLZVGPIESBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63N/c1-5-7-9-11-13-16-20-24-29-28-30(29)25-21-17-15-19-23-27-31(32(3)4)26-22-18-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3.
What are the key properties of N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine?
N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine has a molecular weight of 449.85 g/mol, XLogP of 10.56, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine is sourced from PubChem (CID 138529106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).