(3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine

C26H52N2 — CID 170079336

IUPAC(3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine
SMILESCC(C)NC(C1CCCCCCC1)C(C)[C@H](C)NC(C)C1CCCCCCC1
InChIInChI=1S/C26H52N2/c1-20(2)27-26(25-18-14-10-7-11-15-19-25)21(3)22(4)28-23(5)24-16-12-8-6-9-13-17-24/h20-28H,6-19H2,1-5H3/t21?,22-,23?,26?/m0/s1
InChIKeyPUCNPPDGKXQYCT-SITABEDOSA-N
MW392.72 g/mol
LogP7.08
Rot. Bonds8

About (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine

(3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine (PubChem CID 170079336) has the molecular formula C26H52N2 and a molecular weight of 392.72 g/mol. Its IUPAC name is (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine
PubChem CID170079336
Molecular FormulaC26H52N2
Molecular Weight392.72 g/mol
Exact Mass392.41
IUPAC Name(3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine
SMILESCC(C)NC(C1CCCCCCC1)C(C)[C@H](C)NC(C)C1CCCCCCC1
InChIInChI=1S/C26H52N2/c1-20(2)27-26(25-18-14-10-7-11-15-19-25)21(3)22(4)28-23(5)24-16-12-8-6-9-13-17-24/h20-28H,6-19H2,1-5H3/t21?,22-,23?,26?/m0/s1
InChIKeyPUCNPPDGKXQYCT-SITABEDOSA-N
XLogP7.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine with MolForge

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Related Compounds

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N-(1-cyclopentylethyl)propan-2-amine
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(1S)-1-cyclohexyl-2-methyl-N-propan-2-ylpropan-1-amine
CID 59965988
(1S)-1-cycloheptyl-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
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(1R)-1-cycloheptyl-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81390762
N-(1-cyclohexylethyl)-3,3-dimethylbutan-2-amine
CID 104827652
N-[(1S)-1-cyclohexylethyl]-2,6-dimethylheptan-4-amine
CID 81386949
(1R)-1-cyclopropyl-2-methyl-N-propan-2-ylpropan-1-amine
CID 166781304
1-cyclohexyl-2,2-difluoro-N-methylethanamine
CID 80606050
(1S)-1-cycloheptyl-N-[1-(5-methylfuran-2-yl)ethyl]ethanamine
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1-cyclohexyl-N-methylethanamine;hydrochloride
CID 102555174

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine?
The IUPAC name of (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine (CID 170079336) is (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine.
What is the SMILES notation for (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine?
The canonical SMILES for (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine is CC(C)NC(C1CCCCCCC1)C(C)[C@H](C)NC(C)C1CCCCCCC1.
What is the InChIKey of (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine?
The InChIKey is PUCNPPDGKXQYCT-SITABEDOSA-N. The full InChI is InChI=1S/C26H52N2/c1-20(2)27-26(25-18-14-10-7-11-15-19-25)21(3)22(4)28-23(5)24-16-12-8-6-9-13-17-24/h20-28H,6-19H2,1-5H3/t21?,22-,23?,26?/m0/s1.
What are the key properties of (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine?
(3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine has a molecular weight of 392.72 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclooctyl-3-N-(1-cyclooctylethyl)-2-methyl-1-N-propan-2-ylbutane-1,3-diamine is sourced from PubChem (CID 170079336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).