N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine

C15H25FN2 — CID 115204487

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine
SMILESCc1cc(CN(C)CC(C)(C)CCN)ccc1F
InChIInChI=1S/C15H25FN2/c1-12-9-13(5-6-14(12)16)10-18(4)11-15(2,3)7-8-17/h5-6,9H,7-8,10-11,17H2,1-4H3
InChIKeyQTJZRTPNTOWTIT-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.94
Rot. Bonds6

About N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine

N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine (PubChem CID 115204487) has the molecular formula C15H25FN2 and a molecular weight of 252.38 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine
PubChem CID115204487
Molecular FormulaC15H25FN2
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine
SMILESCc1cc(CN(C)CC(C)(C)CCN)ccc1F
InChIInChI=1S/C15H25FN2/c1-12-9-13(5-6-14(12)16)10-18(4)11-15(2,3)7-8-17/h5-6,9H,7-8,10-11,17H2,1-4H3
InChIKeyQTJZRTPNTOWTIT-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(4-fluoro-3-methylphenyl)methyl]-1-N,4-dimethylpentane-1,4-diamine
CID 115205387
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
N,2,2-trimethyl-N-[(2,4,5-trimethylphenyl)methyl]butane-1,4-diamine
CID 115204508
N-[(4-fluoro-3-methylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202640
3-[(3,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135358
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
CID 115232926
N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204862
2-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131868
3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134906
N-(3-amino-2,2-dimethylpropyl)-2-(4-fluoro-3-methylphenyl)-N-methylacetamide
CID 115272555
N-(3,4-difluorophenyl)-N,2,2-trimethylbutane-1,4-diamine
CID 115204315

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine (CID 115204487) is N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine is Cc1cc(CN(C)CC(C)(C)CCN)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine?
The InChIKey is QTJZRTPNTOWTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2/c1-12-9-13(5-6-14(12)16)10-18(4)11-15(2,3)7-8-17/h5-6,9H,7-8,10-11,17H2,1-4H3.
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine?
N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine has a molecular weight of 252.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-N,2,2-trimethylbutane-1,4-diamine is sourced from PubChem (CID 115204487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).