N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine

C16H24N2 — CID 54969470

IUPACN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)Cc1ccccc1C#CCN
InChIInChI=1S/C16H24N2/c1-3-4-7-13-18(2)14-16-10-6-5-9-15(16)11-8-12-17/h5-6,9-10H,3-4,7,12-14,17H2,1-2H3
InChIKeyDELZXMOFRPOECZ-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.62
Rot. Bonds6

About N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine (PubChem CID 54969470) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
PubChem CID54969470
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)Cc1ccccc1C#CCN
InChIInChI=1S/C16H24N2/c1-3-4-7-13-18(2)14-16-10-6-5-9-15(16)11-8-12-17/h5-6,9-10H,3-4,7,12-14,17H2,1-2H3
InChIKeyDELZXMOFRPOECZ-UHFFFAOYSA-N
XLogP2.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009322
3-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 65488226
3-[2-[[2-methoxyethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969808
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
CID 54966428
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethylpropan-1-amine
CID 54969275
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-propylcyclopropanamine
CID 54969118
3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106917845
3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 55012118
[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970480
2-methyl-3-[[methyl(pentyl)amino]methyl]aniline
CID 43509178
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxy-N-methylpropanamide
CID 62590239
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine
CID 79481776

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine (CID 54969470) is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine is CCCCCN(C)Cc1ccccc1C#CCN.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine?
The InChIKey is DELZXMOFRPOECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-3-4-7-13-18(2)14-16-10-6-5-9-15(16)11-8-12-17/h5-6,9-10H,3-4,7,12-14,17H2,1-2H3.
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine?
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine has a molecular weight of 244.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine is sourced from PubChem (CID 54969470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).