(2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine

C21H45N3 — CID 24792593

IUPAC(2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine
SMILESCCCC[C@@H](CN[C@H](C)CNC)NCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H45N3/c1-7-8-9-20(16-23-17(2)14-22-6)24-15-18-10-12-19(13-11-18)21(3,4)5/h17-20,22-24H,7-16H2,1-6H3/t17-,18?,19?,20+/m1/s1
InChIKeyFGRRDEWJSJFTCW-OAHAVBBTSA-N
MW339.61 g/mol
LogP4.18
Rot. Bonds11

About (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine

(2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine (PubChem CID 24792593) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine
PubChem CID24792593
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC Name(2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine
SMILESCCCC[C@@H](CN[C@H](C)CNC)NCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H45N3/c1-7-8-9-20(16-23-17(2)14-22-6)24-15-18-10-12-19(13-11-18)21(3,4)5/h17-20,22-24H,7-16H2,1-6H3/t17-,18?,19?,20+/m1/s1
InChIKeyFGRRDEWJSJFTCW-OAHAVBBTSA-N
XLogP4.18
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine (CID 24792593) is (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine is CCCC[C@@H](CN[C@H](C)CNC)NCC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine?
The InChIKey is FGRRDEWJSJFTCW-OAHAVBBTSA-N. The full InChI is InChI=1S/C21H45N3/c1-7-8-9-20(16-23-17(2)14-22-6)24-15-18-10-12-19(13-11-18)21(3,4)5/h17-20,22-24H,7-16H2,1-6H3/t17-,18?,19?,20+/m1/s1.
What are the key properties of (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine?
(2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine has a molecular weight of 339.61 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine is sourced from PubChem (CID 24792593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).