1-(4-bromophenyl)-N-propylhept-5-yn-2-amine

C16H22BrN — CID 113455205

IUPAC1-(4-bromophenyl)-N-propylhept-5-yn-2-amine
SMILESCC#CCCC(Cc1ccc(Br)cc1)NCCC
InChIInChI=1S/C16H22BrN/c1-3-5-6-7-16(18-12-4-2)13-14-8-10-15(17)11-9-14/h8-11,16,18H,4,6-7,12-13H2,1-2H3
InChIKeyNDKRHRUMTULZGB-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.16
Rot. Bonds7

About 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine

1-(4-bromophenyl)-N-propylhept-5-yn-2-amine (PubChem CID 113455205) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-propylhept-5-yn-2-amine
PubChem CID113455205
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name1-(4-bromophenyl)-N-propylhept-5-yn-2-amine
SMILESCC#CCCC(Cc1ccc(Br)cc1)NCCC
InChIInChI=1S/C16H22BrN/c1-3-5-6-7-16(18-12-4-2)13-14-8-10-15(17)11-9-14/h8-11,16,18H,4,6-7,12-13H2,1-2H3
InChIKeyNDKRHRUMTULZGB-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-N-propylhept-5-yn-2-amine
CID 104805231
1-phenyl-N-propylhept-5-yn-2-amine
CID 104804600
1-(4-bromophenyl)hept-5-yn-2-ylhydrazine
CID 105195601
1,3-bis(4-bromophenyl)-N-propylpropan-2-amine
CID 60818661
4-(4-bromophenyl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 113291352
1-(4-bromophenyl)-4-methyl-N-propylheptan-2-amine
CID 55185468
N-propyl-1-thiophen-2-ylhept-5-yn-2-amine
CID 104805257
1-(4-bromophenyl)-N-ethylhex-5-yn-2-amine
CID 63656102
1-(4-bromophenyl)-N-ethylpentan-2-amine
CID 60819872
1-(2,4-difluorophenyl)-N-propylhept-5-yn-2-amine
CID 104805793
N-propylnon-1-en-7-yn-4-amine
CID 116661079
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine?
The IUPAC name of 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine (CID 113455205) is 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine is CC#CCCC(Cc1ccc(Br)cc1)NCCC.
What is the InChIKey of 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine?
The InChIKey is NDKRHRUMTULZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN/c1-3-5-6-7-16(18-12-4-2)13-14-8-10-15(17)11-9-14/h8-11,16,18H,4,6-7,12-13H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine?
1-(4-bromophenyl)-N-propylhept-5-yn-2-amine has a molecular weight of 308.26 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-propylhept-5-yn-2-amine is sourced from PubChem (CID 113455205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).