N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide

C12H17BrClNO — CID 24746853

IUPACN-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide
SMILESBr.Clc1ccc(CNCC2CCCO2)cc1
InChIInChI=1S/C12H16ClNO.BrH/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12;/h3-6,12,14H,1-2,7-9H2;1H
InChIKeyUNUCQQOARVDMBZ-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.19
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide

N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide (PubChem CID 24746853) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide
PubChem CID24746853
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide
SMILESBr.Clc1ccc(CNCC2CCCO2)cc1
InChIInChI=1S/C12H16ClNO.BrH/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12;/h3-6,12,14H,1-2,7-9H2;1H
InChIKeyUNUCQQOARVDMBZ-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide (CID 24746853) is N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide is Br.Clc1ccc(CNCC2CCCO2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide?
The InChIKey is UNUCQQOARVDMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO.BrH/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12;/h3-6,12,14H,1-2,7-9H2;1H.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide?
N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide has a molecular weight of 306.63 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide is sourced from PubChem (CID 24746853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).