(2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine

C26H51N — CID 145164945

IUPAC(2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine
SMILESCCCC1(C)C(C(C)C[C@H](CC)C2CCCCC2(C)C)CCC1[C@H](C)CN
InChIInChI=1S/C26H51N/c1-8-15-26(7)22(13-14-23(26)20(4)18-27)19(3)17-21(9-2)24-12-10-11-16-25(24,5)6/h19-24H,8-18,27H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?/m1/s1
InChIKeyLUJWCKDKUUHFFH-XXZOVFHHSA-N
MW377.70 g/mol
LogP7.68
Rot. Bonds9

About (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine

(2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine (PubChem CID 145164945) has the molecular formula C26H51N and a molecular weight of 377.70 g/mol. Its IUPAC name is (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine.

Molecular Properties

Compound Name(2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine
PubChem CID145164945
Molecular FormulaC26H51N
Molecular Weight377.70 g/mol
Exact Mass377.40
IUPAC Name(2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine
SMILESCCCC1(C)C(C(C)C[C@H](CC)C2CCCCC2(C)C)CCC1[C@H](C)CN
InChIInChI=1S/C26H51N/c1-8-15-26(7)22(13-14-23(26)20(4)18-27)19(3)17-21(9-2)24-12-10-11-16-25(24,5)6/h19-24H,8-18,27H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?/m1/s1
InChIKeyLUJWCKDKUUHFFH-XXZOVFHHSA-N
XLogP7.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.70
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine?
The IUPAC name of (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine (CID 145164945) is (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine.
What is the SMILES notation for (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine?
The canonical SMILES for (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine is CCCC1(C)C(C(C)C[C@H](CC)C2CCCCC2(C)C)CCC1[C@H](C)CN.
What is the InChIKey of (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine?
The InChIKey is LUJWCKDKUUHFFH-XXZOVFHHSA-N. The full InChI is InChI=1S/C26H51N/c1-8-15-26(7)22(13-14-23(26)20(4)18-27)19(3)17-21(9-2)24-12-10-11-16-25(24,5)6/h19-24H,8-18,27H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?/m1/s1.
What are the key properties of (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine?
(2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine has a molecular weight of 377.70 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]propan-1-amine is sourced from PubChem (CID 145164945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).