1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine

C17H28FN3 — CID 79304730

IUPAC1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine
SMILESCCC(N)C(c1ccc(F)cc1)N(C)CC1CCCN1C
InChIInChI=1S/C17H28FN3/c1-4-16(19)17(13-7-9-14(18)10-8-13)21(3)12-15-6-5-11-20(15)2/h7-10,15-17H,4-6,11-12,19H2,1-3H3
InChIKeyLYAUSWIVNFPYRP-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.63
Rot. Bonds6

About 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine

1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine (PubChem CID 79304730) has the molecular formula C17H28FN3 and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine
PubChem CID79304730
Molecular FormulaC17H28FN3
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC Name1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine
SMILESCCC(N)C(c1ccc(F)cc1)N(C)CC1CCCN1C
InChIInChI=1S/C17H28FN3/c1-4-16(19)17(13-7-9-14(18)10-8-13)21(3)12-15-6-5-11-20(15)2/h7-10,15-17H,4-6,11-12,19H2,1-3H3
InChIKeyLYAUSWIVNFPYRP-UHFFFAOYSA-N
XLogP2.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine
CID 79304553
1-(4-fluorophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 107521653
1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63726256
1-(4-ethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303979
1-(4-chlorophenyl)-1-N-(cyclopropylmethyl)-1-N-methylbutane-1,2-diamine
CID 55015238
1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine
CID 81052895
1-N-(cyclopropylmethyl)-1-(4-fluorophenyl)-1-N-methylpropane-1,2-diamine
CID 55016538
4-(2-aminobutyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79312079
1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine
CID 79303566
2-methoxy-4-[1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]phenol
CID 82983747
6-[(1S)-1-aminopropyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-3-amine
CID 103937477
3-(2-ethylpyrrolidin-1-yl)-1-(4-fluorophenyl)propan-1-amine
CID 62645120

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine (CID 79304730) is 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine is CCC(N)C(c1ccc(F)cc1)N(C)CC1CCCN1C.
What is the InChIKey of 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine?
The InChIKey is LYAUSWIVNFPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3/c1-4-16(19)17(13-7-9-14(18)10-8-13)21(3)12-15-6-5-11-20(15)2/h7-10,15-17H,4-6,11-12,19H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine?
1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine has a molecular weight of 293.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 79304730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).