N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine

C13H23N3 — CID 135270501

IUPACN',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine
SMILESC/N=C/C1=CCC(CNCCN(C)C)C=C1
InChIInChI=1S/C13H23N3/c1-14-10-12-4-6-13(7-5-12)11-15-8-9-16(2)3/h4-6,10,13,15H,7-9,11H2,1-3H3/b14-10+
InChIKeyAYIRRWLUAYFLHB-GXDHUFHOSA-N
MW221.35 g/mol
LogP1.34
Rot. Bonds6

About N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine (PubChem CID 135270501) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine
PubChem CID135270501
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine
SMILESC/N=C/C1=CCC(CNCCN(C)C)C=C1
InChIInChI=1S/C13H23N3/c1-14-10-12-4-6-13(7-5-12)11-15-8-9-16(2)3/h4-6,10,13,15H,7-9,11H2,1-3H3/b14-10+
InChIKeyAYIRRWLUAYFLHB-GXDHUFHOSA-N
XLogP1.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine (CID 135270501) is N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine is C/N=C/C1=CCC(CNCCN(C)C)C=C1.
What is the InChIKey of N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine?
The InChIKey is AYIRRWLUAYFLHB-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H23N3/c1-14-10-12-4-6-13(7-5-12)11-15-8-9-16(2)3/h4-6,10,13,15H,7-9,11H2,1-3H3/b14-10+.
What are the key properties of N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine has a molecular weight of 221.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 135270501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).