(2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine

C23H49N3 — CID 24792601

IUPAC(2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine
SMILESCCC[C@@H](CN[C@@H](CNC)[C@H](C)CC)NCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C23H49N3/c1-8-10-21(16-26-22(17-24-7)18(3)9-2)25-15-19-11-13-20(14-12-19)23(4,5)6/h18-22,24-26H,8-17H2,1-7H3/t18-,19?,20?,21+,22+/m1/s1
InChIKeyHRJAFSMLTYZGNF-XGQIVCTBSA-N
MW367.67 g/mol
LogP4.82
Rot. Bonds12

About (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine

(2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine (PubChem CID 24792601) has the molecular formula C23H49N3 and a molecular weight of 367.67 g/mol. Its IUPAC name is (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name(2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine
PubChem CID24792601
Molecular FormulaC23H49N3
Molecular Weight367.67 g/mol
Exact Mass367.39
IUPAC Name(2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine
SMILESCCC[C@@H](CN[C@@H](CNC)[C@H](C)CC)NCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C23H49N3/c1-8-10-21(16-26-22(17-24-7)18(3)9-2)25-15-19-11-13-20(14-12-19)23(4,5)6/h18-22,24-26H,8-17H2,1-7H3/t18-,19?,20?,21+,22+/m1/s1
InChIKeyHRJAFSMLTYZGNF-XGQIVCTBSA-N
XLogP4.82
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine?
The IUPAC name of (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine (CID 24792601) is (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine.
What is the SMILES notation for (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine?
The canonical SMILES for (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine is CCC[C@@H](CN[C@@H](CNC)[C@H](C)CC)NCC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine?
The InChIKey is HRJAFSMLTYZGNF-XGQIVCTBSA-N. The full InChI is InChI=1S/C23H49N3/c1-8-10-21(16-26-22(17-24-7)18(3)9-2)25-15-19-11-13-20(14-12-19)23(4,5)6/h18-22,24-26H,8-17H2,1-7H3/t18-,19?,20?,21+,22+/m1/s1.
What are the key properties of (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine?
(2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine has a molecular weight of 367.67 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-N-[(2S)-2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine is sourced from PubChem (CID 24792601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).