N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine

C12H21N3 — CID 134406309

IUPACN-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine
SMILESCCNCCNCC1=CCC=C(C)N=C1
InChIInChI=1S/C12H21N3/c1-3-13-7-8-14-9-12-6-4-5-11(2)15-10-12/h5-6,10,13-14H,3-4,7-9H2,1-2H3
InChIKeyZXNJNVZZLIEXEB-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.49
Rot. Bonds6

About N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine

N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine (PubChem CID 134406309) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine
PubChem CID134406309
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC NameN-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine
SMILESCCNCCNCC1=CCC=C(C)N=C1
InChIInChI=1S/C12H21N3/c1-3-13-7-8-14-9-12-6-4-5-11(2)15-10-12/h5-6,10,13-14H,3-4,7-9H2,1-2H3
InChIKeyZXNJNVZZLIEXEB-UHFFFAOYSA-N
XLogP1.49
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine
CID 163895124
N-methyl-4-(methyliminomethyl)-1,2,3,6-tetrahydropyridin-5-amine
CID 68179646
1-N-ethyl-1-N-[(Z)-2-(2-methylidenebutylideneamino)but-2-enyl]propane-1,2-diamine
CID 88061817
3-ethylidene-1,6-dimethyl-8,9-dihydro-2H-1,4-diazonine
CID 90994728
6-methyl-2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 118489361
2,6-dimethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 118491784
2-ethyl-6-methyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 118493377
N-methyl-3-(methyliminomethyl)hex-3-en-2-amine
CID 123203381
Trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium
CID 123243465
N'-(3-methyl-5-methyliminopent-3-en-2-yl)ethane-1,2-diamine
CID 123781675
N'-[(E)-5-[(Z)-but-2-en-2-yl]iminopent-2-en-3-yl]-N,N'-diethylethane-1,2-diamine
CID 134406029
N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine
CID 134406153

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine (CID 134406309) is N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine is CCNCCNCC1=CCC=C(C)N=C1.
What is the InChIKey of N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine?
The InChIKey is ZXNJNVZZLIEXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-3-13-7-8-14-9-12-6-4-5-11(2)15-10-12/h5-6,10,13-14H,3-4,7-9H2,1-2H3.
What are the key properties of N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine?
N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine has a molecular weight of 207.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 134406309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).