3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine

C15H22N2 — CID 54969418

IUPAC3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCCCN(CC)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C15H22N2/c1-3-12-17(4-2)13-15-9-7-14(8-10-15)6-5-11-16/h7-10H,3-4,11-13,16H2,1-2H3
InChIKeyULKKMWCBPWFAEM-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.23
Rot. Bonds5

About 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine

3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine (PubChem CID 54969418) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
PubChem CID54969418
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCCCN(CC)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C15H22N2/c1-3-12-17(4-2)13-15-9-7-14(8-10-15)6-5-11-16/h7-10H,3-4,11-13,16H2,1-2H3
InChIKeyULKKMWCBPWFAEM-UHFFFAOYSA-N
XLogP2.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79705664
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484871
3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 81061798
3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile
CID 54996677
N'-ethyl-N'-[(4-propoxyphenyl)methyl]ethane-1,2-diamine
CID 114231048
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 79161452
N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 79697332
N'-[(4-bromophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 66568273
3-[5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxyphenyl]prop-2-yn-1-amine
CID 63691204
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-N-ethylpropan-1-amine
CID 63887251
N-[[4-[[ethyl(propyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62421784

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine (CID 54969418) is 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine is CCCN(CC)Cc1ccc(C#CCN)cc1.
What is the InChIKey of 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is ULKKMWCBPWFAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-3-12-17(4-2)13-15-9-7-14(8-10-15)6-5-11-16/h7-10H,3-4,11-13,16H2,1-2H3.
What are the key properties of 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine?
3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 230.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).