N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine

C16H22BrNO — CID 119110407

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine
SMILESBrc1cccc(C2(CNCC3CC3)CCOCC2)c1
InChIInChI=1S/C16H22BrNO/c17-15-3-1-2-14(10-15)16(6-8-19-9-7-16)12-18-11-13-4-5-13/h1-3,10,13,18H,4-9,11-12H2
InChIKeyJUGBYGFQUBHIGY-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.50
Rot. Bonds5

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine (PubChem CID 119110407) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine
PubChem CID119110407
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine
SMILESBrc1cccc(C2(CNCC3CC3)CCOCC2)c1
InChIInChI=1S/C16H22BrNO/c17-15-3-1-2-14(10-15)16(6-8-19-9-7-16)12-18-11-13-4-5-13/h1-3,10,13,18H,4-9,11-12H2
InChIKeyJUGBYGFQUBHIGY-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(cyclopropylmethylamino)acetamide
CID 119744818
5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine
CID 154859751
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119738816
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyridin-2-amine
CID 167761666
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119738787
(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120788855
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119738802
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine (CID 119110407) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine is Brc1cccc(C2(CNCC3CC3)CCOCC2)c1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine?
The InChIKey is JUGBYGFQUBHIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-15-3-1-2-14(10-15)16(6-8-19-9-7-16)12-18-11-13-4-5-13/h1-3,10,13,18H,4-9,11-12H2.
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine has a molecular weight of 324.26 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine is sourced from PubChem (CID 119110407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).