2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide

C19H33N3O3 — CID 144590779

IUPAC2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide
SMILESCC(C)NC=O.CO.COC1CCCC(N)=C1NCc1ccccc1
InChIInChI=1S/C14H20N2O.C4H9NO.CH4O/c1-17-13-9-5-8-12(15)14(13)16-10-11-6-3-2-4-7-11;1-4(2)5-3-6;1-2/h2-4,6-7,13,16H,5,8-10,15H2,1H3;3-4H,1-2H3,(H,5,6);2H,1H3
InChIKeyGSJOQFDRYUWTGS-UHFFFAOYSA-N
MW351.49 g/mol
LogP1.89
Rot. Bonds6

About 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide

2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide (PubChem CID 144590779) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide.

Molecular Properties

Compound Name2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide
PubChem CID144590779
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide
SMILESCC(C)NC=O.CO.COC1CCCC(N)=C1NCc1ccccc1
InChIInChI=1S/C14H20N2O.C4H9NO.CH4O/c1-17-13-9-5-8-12(15)14(13)16-10-11-6-3-2-4-7-11;1-4(2)5-3-6;1-2/h2-4,6-7,13,16H,5,8-10,15H2,1H3;3-4H,1-2H3,(H,5,6);2H,1H3
InChIKeyGSJOQFDRYUWTGS-UHFFFAOYSA-N
XLogP1.89
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-N-benzyl-3-methoxycyclohexene-1,2-diamine
CID 144590770
N-benzyl-1-cyclobutylmethanamine;methanol
CID 170726729
[2-amino-3-(benzylamino)-4-methylidenecyclohex-2-en-1-yl] N-propan-2-ylcarbamate
CID 144590732
methyl 2-formamido-3-phenylpropanoate
CID 595529
benzaldehyde;N-benzyl-1-cyclopropylmethanamine
CID 158539783
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
(2Z,6S)-2-[(benzylamino)methylidene]-6-methylcyclohexan-1-one
CID 126187380
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
2-benzylpyrrolidine;2-formamido-3-hydroxybutanamide
CID 145005804
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
methyl 2-(benzylamino)cyclohexene-1-carboxylate
CID 10890178
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide?
The IUPAC name of 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide (CID 144590779) is 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide.
What is the SMILES notation for 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide?
The canonical SMILES for 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide is CC(C)NC=O.CO.COC1CCCC(N)=C1NCc1ccccc1.
What is the InChIKey of 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide?
The InChIKey is GSJOQFDRYUWTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.C4H9NO.CH4O/c1-17-13-9-5-8-12(15)14(13)16-10-11-6-3-2-4-7-11;1-4(2)5-3-6;1-2/h2-4,6-7,13,16H,5,8-10,15H2,1H3;3-4H,1-2H3,(H,5,6);2H,1H3.
What are the key properties of 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide?
2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide has a molecular weight of 351.49 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-3-methoxycyclohexene-1,2-diamine;methanol;N-propan-2-ylformamide is sourced from PubChem (CID 144590779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).