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

C17H26N2 — CID 55008747

IUPACN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
SMILESCC(N(C)Cc1cccc(C#CCN)c1)C(C)(C)C
InChIInChI=1S/C17H26N2/c1-14(17(2,3)4)19(5)13-16-9-6-8-15(12-16)10-7-11-18/h6,8-9,12,14H,11,13,18H2,1-5H3
InChIKeyOUQSORLXTMHKMX-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.86
Rot. Bonds3

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

N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine (PubChem CID 55008747) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
PubChem CID55008747
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
SMILESCC(N(C)Cc1cccc(C#CCN)c1)C(C)(C)C
InChIInChI=1S/C17H26N2/c1-14(17(2,3)4)19(5)13-16-9-6-8-15(12-16)10-7-11-18/h6,8-9,12,14H,11,13,18H2,1-5H3
InChIKeyOUQSORLXTMHKMX-UHFFFAOYSA-N
XLogP2.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.86
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-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54969600
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol
CID 54993979
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 54970013
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-[3-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54970007
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970136
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]pyridine-2-carbonitrile
CID 63886160

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine (CID 55008747) is N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine is CC(N(C)Cc1cccc(C#CCN)c1)C(C)(C)C.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine?
The InChIKey is OUQSORLXTMHKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-14(17(2,3)4)19(5)13-16-9-6-8-15(12-16)10-7-11-18/h6,8-9,12,14H,11,13,18H2,1-5H3.
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine?
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine has a molecular weight of 258.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 55008747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).