N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine

C22H26BrClN2 — CID 166632976

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine
SMILESCc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCNC3)C2)cc1
InChIInChI=1S/C22H26BrClN2/c1-15-2-5-17(6-3-15)18-11-20(12-18)26(19-8-9-25-13-19)14-16-4-7-21(23)22(24)10-16/h2-7,10,18-20,25H,8-9,11-14H2,1H3
InChIKeyGIHNVALVUFCHSG-UHFFFAOYSA-N
MW433.82 g/mol
LogP5.52
Rot. Bonds5

About N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine

N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine (PubChem CID 166632976) has the molecular formula C22H26BrClN2 and a molecular weight of 433.82 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine
PubChem CID166632976
Molecular FormulaC22H26BrClN2
Molecular Weight433.82 g/mol
Exact Mass432.10
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine
SMILESCc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCNC3)C2)cc1
InChIInChI=1S/C22H26BrClN2/c1-15-2-5-17(6-3-15)18-11-20(12-18)26(19-8-9-25-13-19)14-16-4-7-21(23)22(24)10-16/h2-7,10,18-20,25H,8-9,11-14H2,1H3
InChIKeyGIHNVALVUFCHSG-UHFFFAOYSA-N
XLogP5.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.82
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-chlorophenyl)methyl]-N-cyclopropylpyrrolidin-3-amine
CID 120842429
N-[(4-bromo-3-chlorophenyl)methyl]-N-(3-phenylcyclobutyl)piperidin-4-amine
CID 166627320
3-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine
CID 84713943
N-[(3,4-dichlorophenyl)methyl]-N-(4-methylphenyl)piperidin-4-amine
CID 23137586
(3S)-N-cyclohexyl-N-[(3-methylphenyl)methyl]pyrrolidin-3-amine
CID 11380271
N-[(3-chloro-4-methylphenyl)methyl]-N-methylpiperidin-3-amine
CID 106817825
N-cyclopropyl-N-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine
CID 120842423
N-[(3-chlorothiophen-2-yl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 120839502
N-[(3,4-dibromophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 113499913
N-[(4-methylphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300569
N-[(3-bromophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 62327410
N-[(3-cyclopropylphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79984146

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine (CID 166632976) is N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine is Cc1ccc(C2CC(N(Cc3ccc(Br)c(Cl)c3)C3CCNC3)C2)cc1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine?
The InChIKey is GIHNVALVUFCHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2/c1-15-2-5-17(6-3-15)18-11-20(12-18)26(19-8-9-25-13-19)14-16-4-7-21(23)22(24)10-16/h2-7,10,18-20,25H,8-9,11-14H2,1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine?
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine has a molecular weight of 433.82 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]pyrrolidin-3-amine is sourced from PubChem (CID 166632976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).