4-methylheptan-2-imine

C8H17N — CID 90831955

IUPAC4-methylheptan-2-imine
SMILES[H]/N=C(\C)CC(C)CCC
InChIInChI=1S/C8H17N/c1-4-5-7(2)6-8(3)9/h7,9H,4-6H2,1-3H3/b9-8+
InChIKeyBYGAQUPJKVEPTI-CMDGGOBGSA-N
MW127.23 g/mol
LogP2.85
Rot. Bonds4

About 4-methylheptan-2-imine

4-methylheptan-2-imine (PubChem CID 90831955) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is 4-methylheptan-2-imine.

Molecular Properties

Compound Name4-methylheptan-2-imine
PubChem CID90831955
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name4-methylheptan-2-imine
SMILES[H]/N=C(\C)CC(C)CCC
InChIInChI=1S/C8H17N/c1-4-5-7(2)6-8(3)9/h7,9H,4-6H2,1-3H3/b9-8+
InChIKeyBYGAQUPJKVEPTI-CMDGGOBGSA-N
XLogP2.85
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethylnonan-2-imine
CID 123346808
5-methyloct-1-en-3-imine
CID 163230463
4-imino-N,N-dimethylpentan-2-amine
CID 163674101
4-methylhept-6-en-2-imine
CID 123395995
2,6-dimethylnonan-3-imine
CID 146181294
ethane;4-methylheptan-2-one
CID 142986053
(3S)-3-methylhexan-2-imine
CID 149359557
4,5,6-trimethyloctan-2-imine
CID 123170973
5-methyloctane-2,3-dione
CID 20560355
4-methylheptane
CID 11512
4-methylheptane
CID 91413347
5,9-dimethylundecan-2-imine
CID 163570105

Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-2-imine?
The IUPAC name of 4-methylheptan-2-imine (CID 90831955) is 4-methylheptan-2-imine.
What is the SMILES notation for 4-methylheptan-2-imine?
The canonical SMILES for 4-methylheptan-2-imine is [H]/N=C(\C)CC(C)CCC.
What is the InChIKey of 4-methylheptan-2-imine?
The InChIKey is BYGAQUPJKVEPTI-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H17N/c1-4-5-7(2)6-8(3)9/h7,9H,4-6H2,1-3H3/b9-8+.
What are the key properties of 4-methylheptan-2-imine?
4-methylheptan-2-imine has a molecular weight of 127.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-2-imine is sourced from PubChem (CID 90831955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).