(2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine

C18H26FN — CID 121380474

IUPAC(2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine
SMILESC=C(C(C)C)[C@H](CNCC1CC1)c1ccc(C)c(F)c1
InChIInChI=1S/C18H26FN/c1-12(2)14(4)17(11-20-10-15-6-7-15)16-8-5-13(3)18(19)9-16/h5,8-9,12,15,17,20H,4,6-7,10-11H2,1-3H3/t17-/m0/s1
InChIKeyCLNWFGUEDYHEIQ-KRWDZBQOSA-N
MW275.41 g/mol
LogP4.43
Rot. Bonds7

About (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine

(2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine (PubChem CID 121380474) has the molecular formula C18H26FN and a molecular weight of 275.41 g/mol. Its IUPAC name is (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name(2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine
PubChem CID121380474
Molecular FormulaC18H26FN
Molecular Weight275.41 g/mol
Exact Mass275.20
IUPAC Name(2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine
SMILESC=C(C(C)C)[C@H](CNCC1CC1)c1ccc(C)c(F)c1
InChIInChI=1S/C18H26FN/c1-12(2)14(4)17(11-20-10-15-6-7-15)16-8-5-13(3)18(19)9-16/h5,8-9,12,15,17,20H,4,6-7,10-11H2,1-3H3/t17-/m0/s1
InChIKeyCLNWFGUEDYHEIQ-KRWDZBQOSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474
(2S)-1-(cyclopropylmethylamino)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 59671083
2-cyclopropyl-N-ethyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 64906377
trans-(1R,2R)-2-[1-(3-fluoro-4-methylphenyl)ethylamino]cyclohexan-1-ol
CID 104926585
(3-ethylcyclopentyl)-(3-fluoro-4-methylphenyl)methanol
CID 107128518
2-(4-fluorophenyl)-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
CID 58458351
(2S)-2-(4-chlorophenyl)-3-(cyclopropylmethylamino)propanamide
CID 67518777
2-(cyclopropylamino)-N-[1-(3-fluoro-4-methylphenyl)ethyl]ethanesulfonamide
CID 106071833
2-cyclopropyl-1-(3-fluoro-4-methylphenyl)-N-(1-phenylethyl)ethanamine;hydrochloride
CID 175168878
4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane
CID 143607227
3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 107129577
(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
CID 95972210

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine?
The IUPAC name of (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine (CID 121380474) is (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine.
What is the SMILES notation for (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine?
The canonical SMILES for (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine is C=C(C(C)C)[C@H](CNCC1CC1)c1ccc(C)c(F)c1.
What is the InChIKey of (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine?
The InChIKey is CLNWFGUEDYHEIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26FN/c1-12(2)14(4)17(11-20-10-15-6-7-15)16-8-5-13(3)18(19)9-16/h5,8-9,12,15,17,20H,4,6-7,10-11H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine?
(2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine has a molecular weight of 275.41 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 121380474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).