N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid

C20H32ClNO4 — CID 12951636

IUPACN-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid
SMILESCCCCCCCN(C)CCCCc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H30ClN.C2H2O4/c1-3-4-5-6-8-15-20(2)16-9-7-10-17-11-13-18(19)14-12-17;3-1(4)2(5)6/h11-14H,3-10,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIDYDDOIOGWKNEW-UHFFFAOYSA-N
MW385.93 g/mol
LogP4.72
Rot. Bonds11

About N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid

N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid (PubChem CID 12951636) has the molecular formula C20H32ClNO4 and a molecular weight of 385.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid
PubChem CID12951636
Molecular FormulaC20H32ClNO4
Molecular Weight385.93 g/mol
Exact Mass385.20
IUPAC NameN-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid
SMILESCCCCCCCN(C)CCCCc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H30ClN.C2H2O4/c1-3-4-5-6-8-15-20(2)16-9-7-10-17-11-13-18(19)14-12-17;3-1(4)2(5)6/h11-14H,3-10,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIDYDDOIOGWKNEW-UHFFFAOYSA-N
XLogP4.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948532
1-[(4-Chlorophenyl)methyl]azepane;oxalic acid
CID 23724162
2-(4-chloro-3-methylphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948534
2-(3-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948549
2-(4-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948550
2-(3-chloro-4-fluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948553
N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
CID 45109743
3-[(3-Chlorophenyl)methyl-methylamino]propanoic acid;oxalic acid
CID 16245766
1-[(4-Chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366722
1-Butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 17366723
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
CID 126460418
2-(3-Chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733534

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid?
The IUPAC name of N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid (CID 12951636) is N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid.
What is the SMILES notation for N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid?
The canonical SMILES for N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid is CCCCCCCN(C)CCCCc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid?
The InChIKey is IDYDDOIOGWKNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN.C2H2O4/c1-3-4-5-6-8-15-20(2)16-9-7-10-17-11-13-18(19)14-12-17;3-1(4)2(5)6/h11-14H,3-10,15-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid?
N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid has a molecular weight of 385.93 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid is sourced from PubChem (CID 12951636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).