4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine

C10H18N2 — CID 90890658

IUPAC4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine
SMILES[H]/N=C1\C=CN(CCC)CCC1C
InChIInChI=1S/C10H18N2/c1-3-6-12-7-4-9(2)10(11)5-8-12/h5,8-9,11H,3-4,6-7H2,1-2H3/b11-10+
InChIKeyGFLFYIQSTVNEGO-ZHACJKMWSA-N
MW166.27 g/mol
LogP2.27
Rot. Bonds2

About 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine

4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine (PubChem CID 90890658) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine.

Molecular Properties

Compound Name4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine
PubChem CID90890658
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine
SMILES[H]/N=C1\C=CN(CCC)CCC1C
InChIInChI=1S/C10H18N2/c1-3-6-12-7-4-9(2)10(11)5-8-12/h5,8-9,11H,3-4,6-7H2,1-2H3/b11-10+
InChIKeyGFLFYIQSTVNEGO-ZHACJKMWSA-N
XLogP2.27
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-imino-N,N,4-trimethylhex-1-en-1-amine
CID 123972243
ethane;(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine
CID 143046166
2-[2-(Diethylamino)ethyl]-3-ethenyliminopent-4-enenitrile
CID 144192140
(Z)-2-[1-(1-methylpiperidin-4-yl)prop-2-enylideneamino]prop-1-en-1-amine
CID 156048292
3-Ethyl-5-pyrrolidin-1-ylpent-4-en-2-imine
CID 174576023
(1Z)-3-(4-methylpiperidin-1-ium-1-ylidene)penta-1,4-dien-1-amine
CID 143046167

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine?
The IUPAC name of 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine (CID 90890658) is 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine.
What is the SMILES notation for 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine?
The canonical SMILES for 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine is [H]/N=C1\C=CN(CCC)CCC1C.
What is the InChIKey of 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine?
The InChIKey is GFLFYIQSTVNEGO-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H18N2/c1-3-6-12-7-4-9(2)10(11)5-8-12/h5,8-9,11H,3-4,6-7H2,1-2H3/b11-10+.
What are the key properties of 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine?
4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine has a molecular weight of 166.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propyl-3,4-dihydro-2H-azepin-5-imine is sourced from PubChem (CID 90890658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).