N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine

C15H21N — CID 115654879

IUPACN-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(C)c(C)c1
InChIInChI=1S/C15H21N/c1-5-7-15(6-2)16-11-14-9-8-12(3)13(4)10-14/h1,8-10,15-16H,6-7,11H2,2-4H3
InChIKeyRBXXNSWIMBNJAO-UHFFFAOYSA-N
MW215.34 g/mol
LogP3.19
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine

N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine (PubChem CID 115654879) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
PubChem CID115654879
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC NameN-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(C)c(C)c1
InChIInChI=1S/C15H21N/c1-5-7-15(6-2)16-11-14-9-8-12(3)13(4)10-14/h1,8-10,15-16H,6-7,11H2,2-4H3
InChIKeyRBXXNSWIMBNJAO-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.19
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-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
CID 115876568
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-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine
CID 106225233
N-[(3-methylfuran-2-yl)methyl]hex-5-yn-3-amine
CID 115654777
N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
CID 115654923
6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075780
N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine
CID 115654930
4-hex-5-yn-3-yl-1,2-dimethylbenzene
CID 83927933
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
CID 115777571
(2R)-N-[(3,4-dimethylphenyl)methyl]-3-methylbutan-2-amine
CID 93026402
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine (CID 115654879) is N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1ccc(C)c(C)c1.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine?
The InChIKey is RBXXNSWIMBNJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-5-7-15(6-2)16-11-14-9-8-12(3)13(4)10-14/h1,8-10,15-16H,6-7,11H2,2-4H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine?
N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine has a molecular weight of 215.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115654879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).