N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine

C23H26Cl2N2 — CID 22952911

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)N2CC(N[C@H]3C[C@H]4CC[C@@H]3C4)C2)cc1
InChIInChI=1S/C23H26Cl2N2/c24-19-7-3-16(4-8-19)23(17-5-9-20(25)10-6-17)27-13-21(14-27)26-22-12-15-1-2-18(22)11-15/h3-10,15,18,21-23,26H,1-2,11-14H2/t15-,18+,22-/m0/s1
InChIKeyKVDSMLZOSWGHQD-REDKUUPNSA-N
MW401.38 g/mol
LogP5.55
Rot. Bonds5

About N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine (PubChem CID 22952911) has the molecular formula C23H26Cl2N2 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine
PubChem CID22952911
Molecular FormulaC23H26Cl2N2
Molecular Weight401.38 g/mol
Exact Mass400.15
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)N2CC(N[C@H]3C[C@H]4CC[C@@H]3C4)C2)cc1
InChIInChI=1S/C23H26Cl2N2/c24-19-7-3-16(4-8-19)23(17-5-9-20(25)10-6-17)27-13-21(14-27)26-22-12-15-1-2-18(22)11-15/h3-10,15,18,21-23,26H,1-2,11-14H2/t15-,18+,22-/m0/s1
InChIKeyKVDSMLZOSWGHQD-REDKUUPNSA-N
XLogP5.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine with MolForge

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-1-ethylazetidin-3-amine
CID 131031507
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23328186
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7030042
1-benzyl-N-(2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-amine
CID 61308788
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 50898130
N-(2-bicyclo[2.2.1]heptanyl)-4-chlorobenzenesulfonamide
CID 2894402
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 98084772
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-methylpiperidin-4-amine
CID 98119463
(3S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-methylpyrrolidin-3-amine
CID 124710062
N-(3-methylcyclobutyl)bicyclo[2.2.1]heptan-2-amine
CID 115892511
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-chlorophenyl)methanesulfonamide
CID 98442845
5-(2-bicyclo[2.2.1]heptanylamino)-1-methylpiperidin-2-one
CID 64654722

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine (CID 22952911) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine is Clc1ccc(C(c2ccc(Cl)cc2)N2CC(N[C@H]3C[C@H]4CC[C@@H]3C4)C2)cc1.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine?
The InChIKey is KVDSMLZOSWGHQD-REDKUUPNSA-N. The full InChI is InChI=1S/C23H26Cl2N2/c24-19-7-3-16(4-8-19)23(17-5-9-20(25)10-6-17)27-13-21(14-27)26-22-12-15-1-2-18(22)11-15/h3-10,15,18,21-23,26H,1-2,11-14H2/t15-,18+,22-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine has a molecular weight of 401.38 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[bis(4-chlorophenyl)methyl]azetidin-3-amine is sourced from PubChem (CID 22952911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).