(2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine

C16H36N2 — CID 89325605

IUPAC(2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine
SMILESCCCCNC(CC(C)(C)C)CC(C)(C)[C@H](C)N
InChIInChI=1S/C16H36N2/c1-8-9-10-18-14(11-15(3,4)5)12-16(6,7)13(2)17/h13-14,18H,8-12,17H2,1-7H3/t13-,14?/m0/s1
InChIKeyCHWRESHFPRRVCG-LSLKUGRBSA-N
MW256.48 g/mol
LogP3.94
Rot. Bonds8

About (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine

(2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine (PubChem CID 89325605) has the molecular formula C16H36N2 and a molecular weight of 256.48 g/mol. Its IUPAC name is (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine.

Molecular Properties

Compound Name(2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine
PubChem CID89325605
Molecular FormulaC16H36N2
Molecular Weight256.48 g/mol
Exact Mass256.29
IUPAC Name(2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine
SMILESCCCCNC(CC(C)(C)C)CC(C)(C)[C@H](C)N
InChIInChI=1S/C16H36N2/c1-8-9-10-18-14(11-15(3,4)5)12-16(6,7)13(2)17/h13-14,18H,8-12,17H2,1-7H3/t13-,14?/m0/s1
InChIKeyCHWRESHFPRRVCG-LSLKUGRBSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-N-butylbutane-2,3-diamine
CID 148852356
4-[(1-amino-4,4-dimethylpentan-2-yl)amino]butan-1-ol
CID 106841291
2-N'-butylethane-1,1,2,2-tetramine
CID 175179037
1-N'-pentylethane-1,1-diamine
CID 87708859
1-N'-butylpropane-1,1-diamine
CID 22184083
2,2-dimethyltridecan-4-ylhydrazine
CID 105220297
N-ethyl-2,2-dimethylhexadecan-4-amine
CID 63891733
6-ethyl-2,2-dimethyl-N-propyloctan-4-amine
CID 82923150
N-propan-2-ylbutan-1-amine chloride
CID 19629099
1-N'-nonylethane-1,1-diamine
CID 141374358
2-(butylamino)-4-methylpentan-1-ol
CID 61246841
pentacontane;2,2,4-trimethylpentane
CID 174882537

Frequently Asked Questions

What is the IUPAC name of (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine?
The IUPAC name of (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine (CID 89325605) is (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine.
What is the SMILES notation for (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine?
The canonical SMILES for (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine is CCCCNC(CC(C)(C)C)CC(C)(C)[C@H](C)N.
What is the InChIKey of (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine?
The InChIKey is CHWRESHFPRRVCG-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H36N2/c1-8-9-10-18-14(11-15(3,4)5)12-16(6,7)13(2)17/h13-14,18H,8-12,17H2,1-7H3/t13-,14?/m0/s1.
What are the key properties of (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine?
(2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine has a molecular weight of 256.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine is sourced from PubChem (CID 89325605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).