N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine

C18H29ClN2 — CID 114847936

IUPACN-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCCC1CCCCN1c1cc(Cl)ccc1CNCC(C)C
InChIInChI=1S/C18H29ClN2/c1-4-17-7-5-6-10-21(17)18-11-16(19)9-8-15(18)13-20-12-14(2)3/h8-9,11,14,17,20H,4-7,10,12-13H2,1-3H3
InChIKeyHBWCOTIPDFHTIZ-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.85
Rot. Bonds6

About N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine

N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114847936) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID114847936
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC NameN-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCCC1CCCCN1c1cc(Cl)ccc1CNCC(C)C
InChIInChI=1S/C18H29ClN2/c1-4-17-7-5-6-10-21(17)18-11-16(19)9-8-15(18)13-20-12-14(2)3/h8-9,11,14,17,20H,4-7,10,12-13H2,1-3H3
InChIKeyHBWCOTIPDFHTIZ-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114848665
1-[4-chloro-2-(2-ethylazepan-1-yl)phenyl]propan-2-amine
CID 114862216
[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
CID 114853911
N-[[2-(2-ethylpyrrolidin-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63059353
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848729
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744
5-chloro-2-(2-ethylpiperidin-1-yl)benzaldehyde
CID 114843917
[1-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848738
N-[[4-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63059703
[1-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]piperidin-4-yl]methanol
CID 114847856

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 114847936) is N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine is CCC1CCCCN1c1cc(Cl)ccc1CNCC(C)C.
What is the InChIKey of N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is HBWCOTIPDFHTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-4-17-7-5-6-10-21(17)18-11-16(19)9-8-15(18)13-20-12-14(2)3/h8-9,11,14,17,20H,4-7,10,12-13H2,1-3H3.
What are the key properties of N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 308.90 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114847936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).