N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine

C15H21BrClNO — CID 107138915

IUPACN-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1Cl)C1CCCOC1
InChIInChI=1S/C15H21BrClNO/c1-2-7-18-15(11-4-3-8-19-10-11)13-9-12(16)5-6-14(13)17/h5-6,9,11,15,18H,2-4,7-8,10H2,1H3
InChIKeyHNPIEKAOOONDBZ-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.57
Rot. Bonds5

About N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine

N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine (PubChem CID 107138915) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
PubChem CID107138915
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC NameN-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1Cl)C1CCCOC1
InChIInChI=1S/C15H21BrClNO/c1-2-7-18-15(11-4-3-8-19-10-11)13-9-12(16)5-6-14(13)17/h5-6,9,11,15,18H,2-4,7-8,10H2,1H3
InChIKeyHNPIEKAOOONDBZ-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138948
N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 114032806
N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 80531999
N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107996097
N-[(5-fluoro-2-methylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 65333512
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995
N-[(5-bromo-2-chlorophenyl)-cycloheptylmethyl]ethanamine
CID 105027844
N-[(2-ethylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107139020
N-[(5-bromo-2-chlorophenyl)-cyclopropylmethyl]ethanamine
CID 104994290
N-[(2,5-dimethylthiophen-3-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 63010878
N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 61276689
[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]hydrazine
CID 107139910

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine (CID 107138915) is N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1Cl)C1CCCOC1.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine?
The InChIKey is HNPIEKAOOONDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-2-7-18-15(11-4-3-8-19-10-11)13-9-12(16)5-6-14(13)17/h5-6,9,11,15,18H,2-4,7-8,10H2,1H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine?
N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine has a molecular weight of 346.70 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107138915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).