[4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone

C17H16BrNO — CID 84608781

IUPAC[4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone
SMILESNCC1(c2ccc(C(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C17H16BrNO/c18-15-7-3-13(4-8-15)16(20)12-1-5-14(6-2-12)17(11-19)9-10-17/h1-8H,9-11,19H2
InChIKeyKPFZVOWNKNPBTC-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.67
Rot. Bonds4

About [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone

[4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone (PubChem CID 84608781) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone
PubChem CID84608781
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name[4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone
SMILESNCC1(c2ccc(C(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C17H16BrNO/c18-15-7-3-13(4-8-15)16(20)12-1-5-14(6-2-12)17(11-19)9-10-17/h1-8H,9-11,19H2
InChIKeyKPFZVOWNKNPBTC-UHFFFAOYSA-N
XLogP3.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone?
The IUPAC name of [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone (CID 84608781) is [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone.
What is the SMILES notation for [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone?
The canonical SMILES for [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone is NCC1(c2ccc(C(=O)c3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone?
The InChIKey is KPFZVOWNKNPBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c18-15-7-3-13(4-8-15)16(20)12-1-5-14(6-2-12)17(11-19)9-10-17/h1-8H,9-11,19H2.
What are the key properties of [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone?
[4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone has a molecular weight of 330.23 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(aminomethyl)cyclopropyl]phenyl]-(4-bromophenyl)methanone is sourced from PubChem (CID 84608781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).