N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine

C18H31FN2 — CID 107878711

IUPACN-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCC(C)CCN(CCC(C)C)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C18H31FN2/c1-14(2)7-9-21(10-8-15(3)4)13-16-5-6-18(19)17(11-16)12-20/h5-6,11,14-15H,7-10,12-13,20H2,1-4H3
InChIKeyUCTLOLCPDSUWIP-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.18
Rot. Bonds9

About N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine

N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine (PubChem CID 107878711) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
PubChem CID107878711
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC NameN-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCC(C)CCN(CCC(C)C)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C18H31FN2/c1-14(2)7-9-21(10-8-15(3)4)13-16-5-6-18(19)17(11-16)12-20/h5-6,11,14-15H,7-10,12-13,20H2,1-4H3
InChIKeyUCTLOLCPDSUWIP-UHFFFAOYSA-N
XLogP4.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 107878305
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-ethylbutan-1-amine
CID 114011928
[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107881607
[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 114012326
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N,2-dimethylbutan-2-amine
CID 107878479
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-propylamino]-N,N-dimethylacetamide
CID 107878275
4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline
CID 107870160
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 107878398
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-methylcyclobutanamine
CID 107878648
[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methanamine
CID 28996219
[2-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]methanamine
CID 114011948

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The IUPAC name of N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine (CID 107878711) is N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine.
What is the SMILES notation for N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The canonical SMILES for N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine is CC(C)CCN(CCC(C)C)Cc1ccc(F)c(CN)c1.
What is the InChIKey of N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The InChIKey is UCTLOLCPDSUWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-14(2)7-9-21(10-8-15(3)4)13-16-5-6-18(19)17(11-16)12-20/h5-6,11,14-15H,7-10,12-13,20H2,1-4H3.
What are the key properties of N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine has a molecular weight of 294.46 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine is sourced from PubChem (CID 107878711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).