2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine

C18H28BrNO — CID 62549280

IUPAC2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine
SMILESCC(C)(C)NCC(Cc1ccc(Br)cc1)CC1CCCO1
InChIInChI=1S/C18H28BrNO/c1-18(2,3)20-13-15(12-17-5-4-10-21-17)11-14-6-8-16(19)9-7-14/h6-9,15,17,20H,4-5,10-13H2,1-3H3
InChIKeyVQZZFHJJRUVGKB-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.57
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine

2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine (PubChem CID 62549280) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine
PubChem CID62549280
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine
SMILESCC(C)(C)NCC(Cc1ccc(Br)cc1)CC1CCCO1
InChIInChI=1S/C18H28BrNO/c1-18(2,3)20-13-15(12-17-5-4-10-21-17)11-14-6-8-16(19)9-7-14/h6-9,15,17,20H,4-5,10-13H2,1-3H3
InChIKeyVQZZFHJJRUVGKB-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-[(4-methylphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 62549112
1-(4-bromophenyl)-3-(oxolan-2-yl)propan-2-ol
CID 60798546
2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(furan-3-yl)propan-1-amine
CID 83178583
2-methyl-N-[3-(oxolan-2-yl)-2-phenylpropyl]propan-2-amine
CID 65431740
N-[2-(4-fluorophenyl)-3-(oxolan-2-yl)propyl]-2-methylpropan-2-amine
CID 79438523
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
CID 66043103
2-[(4-methoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-ol
CID 66058016
2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]oxolane
CID 66048360
2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-3-(oxolan-2-yl)propan-1-amine
CID 62550383
2-[(4-fluorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
CID 65166335
2-[(3-fluorophenyl)methyl]-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 62550386
2-(4-bromophenyl)-N-ethyl-1-(oxolan-2-yl)ethanamine
CID 61064439

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine (CID 62549280) is 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine is CC(C)(C)NCC(Cc1ccc(Br)cc1)CC1CCCO1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is VQZZFHJJRUVGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-18(2,3)20-13-15(12-17-5-4-10-21-17)11-14-6-8-16(19)9-7-14/h6-9,15,17,20H,4-5,10-13H2,1-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine?
2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 62549280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).