N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine

C14H18BrN — CID 115876568

IUPACN-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(C)c(Br)c1
InChIInChI=1S/C14H18BrN/c1-4-6-13(5-2)16-10-12-8-7-11(3)14(15)9-12/h1,7-9,13,16H,5-6,10H2,2-3H3
InChIKeyYYTXMYCMWQGXHE-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.65
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine

N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine (PubChem CID 115876568) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
PubChem CID115876568
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(C)c(Br)c1
InChIInChI=1S/C14H18BrN/c1-4-6-13(5-2)16-10-12-8-7-11(3)14(15)9-12/h1,7-9,13,16H,5-6,10H2,2-3H3
InChIKeyYYTXMYCMWQGXHE-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.65
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

N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
CID 115654879
(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 105026288
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 103924355
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
CID 115777571
N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine
CID 115683729
N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine
CID 115654929
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[(3-bromo-4-methylphenyl)methyl]hexan-2-amine
CID 105401470
N-[(3-methylfuran-2-yl)methyl]hex-5-yn-3-amine
CID 115654777
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922947
4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
CID 115654872
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine (CID 115876568) is N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine?
The InChIKey is YYTXMYCMWQGXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN/c1-4-6-13(5-2)16-10-12-8-7-11(3)14(15)9-12/h1,7-9,13,16H,5-6,10H2,2-3H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine?
N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine has a molecular weight of 280.21 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115876568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).