N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine

C29H50ClN5 — CID 142231303

About N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine

N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142231303) has the molecular formula C29H50ClN5 and a molecular weight of 504.21 g/mol. Its IUPAC name is N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine
• PubChem CID: 142231303
• Molecular Formula: C29H50ClN5
• Molecular Weight: 504.21 g/mol
• Exact Mass: 503.38
• IUPAC Name: N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine
• SMILES: CC/C(CCl)=N/N(C)C.CCCC1CCC(CCC)CC1.Cc1nc(N(C)C)c2ccccc2n1
• InChI: InChI=1S/C12H24.C11H13N3.C6H13ClN2/c1-3-5-11-7-9-12(6-4-2)10-8-11;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-4-6(5-7)8-9(2)3/h11-12H,3-10H2,1-2H3;4-7H,1-3H3;4-5H2,1-3H3/b;;8-6-
• InChIKey: YXNQLYJCIVWWEU-MNZOIHNJSA-N
• XLogP: 7.95
• TPSA: 44.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.21
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine?

The IUPAC name of N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine (CID 142231303) is N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine.

What is the SMILES notation for N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine?

The canonical SMILES for N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine is CC/C(CCl)=N/N(C)C.CCCC1CCC(CCC)CC1.Cc1nc(N(C)C)c2ccccc2n1.

What is the InChIKey of N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine?

The InChIKey is YXNQLYJCIVWWEU-MNZOIHNJSA-N. The full InChI is InChI=1S/C12H24.C11H13N3.C6H13ClN2/c1-3-5-11-7-9-12(6-4-2)10-8-11;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-4-6(5-7)8-9(2)3/h11-12H,3-10H2,1-2H3;4-7H,1-3H3;4-5H2,1-3H3/b;;8-6-.

What are the key properties of N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine?

N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 504.21 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-chlorobutan-2-ylideneamino]-N-methylmethanamine;1,4-dipropylcyclohexane;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142231303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).