N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine

C29H60N2 — CID 134973302

IUPACN-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C[C@@H]1CCCN1
InChIInChI=1S/C29H60N2/c1-3-5-7-9-11-13-15-17-19-21-26-31(28-29-24-23-25-30-29)27-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1
InChIKeyLZAZVCKKELHAFS-LJAQVGFWSA-N
MW436.81 g/mol
LogP8.88
Rot. Bonds24

About N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine

N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine (PubChem CID 134973302) has the molecular formula C29H60N2 and a molecular weight of 436.81 g/mol. Its IUPAC name is N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine.

Molecular Properties

Compound NameN-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine
PubChem CID134973302
Molecular FormulaC29H60N2
Molecular Weight436.81 g/mol
Exact Mass436.48
IUPAC NameN-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C[C@@H]1CCCN1
InChIInChI=1S/C29H60N2/c1-3-5-7-9-11-13-15-17-19-21-26-31(28-29-24-23-25-30-29)27-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1
InChIKeyLZAZVCKKELHAFS-LJAQVGFWSA-N
XLogP8.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.81
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-Ethanediamine, N-(2-aminoethyl)-N'-dodecyl-
CID 77291
1-N-dodecylbutane-1,2,4-triamine
CID 10588206
N'-tetradecylethane-1,2-diamine
CID 263205
Xinjunan
CID 93665
1-N-dodecylpentane-1,2,5-triamine
CID 10108024
1-N-tetradecylhexane-1,2,6-triamine
CID 10520292
1-N-dodecylhexane-1,2,6-triamine
CID 10637910
1-N-hexadecylhexane-1,2,6-triamine
CID 10665912
2-Ethyl-5-tridecylpyrrolidine
CID 370504
N1,N1-diethylhexadecane-1,2-diamine
CID 10403265
N,N'-Bis(2-heptyl)-ethylenediamine
CID 469909
N,N'-Didodecyl-ethylenediamine
CID 469915

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine?
The IUPAC name of N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine (CID 134973302) is N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine.
What is the SMILES notation for N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine?
The canonical SMILES for N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine is CCCCCCCCCCCCN(CCCCCCCCCCCC)C[C@@H]1CCCN1.
What is the InChIKey of N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine?
The InChIKey is LZAZVCKKELHAFS-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H60N2/c1-3-5-7-9-11-13-15-17-19-21-26-31(28-29-24-23-25-30-29)27-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1.
What are the key properties of N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine?
N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine has a molecular weight of 436.81 g/mol, XLogP of 8.88, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-N-[[(2S)-pyrrolidin-2-yl]methyl]dodecan-1-amine is sourced from PubChem (CID 134973302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).