(1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride

C14H25Cl2N3O2 — CID 24837033

IUPAC(1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride
SMILESC[C@@H]1C[C@@H](CN)CC[C@@H]1C(=O)Nc1ccncc1.Cl.Cl.O
InChIInChI=1S/C14H21N3O.2ClH.H2O/c1-10-8-11(9-15)2-3-13(10)14(18)17-12-4-6-16-7-5-12;;;/h4-7,10-11,13H,2-3,8-9,15H2,1H3,(H,16,17,18);2*1H;1H2/t10-,11+,13+;;;/m1.../s1
InChIKeyIEPCCEVXXJTLOX-RJSKSIPESA-N
MW338.28 g/mol
LogP2.05
Rot. Bonds3

About (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride

(1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride (PubChem CID 24837033) has the molecular formula C14H25Cl2N3O2 and a molecular weight of 338.28 g/mol. Its IUPAC name is (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride.

Molecular Properties

Compound Name(1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride
PubChem CID24837033
Molecular FormulaC14H25Cl2N3O2
Molecular Weight338.28 g/mol
Exact Mass337.13
IUPAC Name(1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride
SMILESC[C@@H]1C[C@@H](CN)CC[C@@H]1C(=O)Nc1ccncc1.Cl.Cl.O
InChIInChI=1S/C14H21N3O.2ClH.H2O/c1-10-8-11(9-15)2-3-13(10)14(18)17-12-4-6-16-7-5-12;;;/h4-7,10-11,13H,2-3,8-9,15H2,1H3,(H,16,17,18);2*1H;1H2/t10-,11+,13+;;;/m1.../s1
InChIKeyIEPCCEVXXJTLOX-RJSKSIPESA-N
XLogP2.05
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride?
The IUPAC name of (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride (CID 24837033) is (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride.
What is the SMILES notation for (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride?
The canonical SMILES for (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride is C[C@@H]1C[C@@H](CN)CC[C@@H]1C(=O)Nc1ccncc1.Cl.Cl.O.
What is the InChIKey of (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride?
The InChIKey is IEPCCEVXXJTLOX-RJSKSIPESA-N. The full InChI is InChI=1S/C14H21N3O.2ClH.H2O/c1-10-8-11(9-15)2-3-13(10)14(18)17-12-4-6-16-7-5-12;;;/h4-7,10-11,13H,2-3,8-9,15H2,1H3,(H,16,17,18);2*1H;1H2/t10-,11+,13+;;;/m1.../s1.
What are the key properties of (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride?
(1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride has a molecular weight of 338.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-(aminomethyl)-2-methyl-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride is sourced from PubChem (CID 24837033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).