N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine

C16H24ClNO — CID 66044236

IUPACN-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESC=C(CC)COc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C16H24ClNO/c1-6-12(2)11-19-15-8-7-13(9-14(15)17)10-18-16(3,4)5/h7-9,18H,2,6,10-11H2,1,3-5H3
InChIKeyMRWNDUMGVNJIJV-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.57
Rot. Bonds6

About N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 66044236) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID66044236
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESC=C(CC)COc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C16H24ClNO/c1-6-12(2)11-19-15-8-7-13(9-14(15)17)10-18-16(3,4)5/h7-9,18H,2,6,10-11H2,1,3-5H3
InChIKeyMRWNDUMGVNJIJV-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-ethylacetamide
CID 63056680
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 66045430
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-cyclopropylacetamide
CID 63056850
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 59768355
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55147973
methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
CID 63949713
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902473

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 66044236) is N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine is C=C(CC)COc1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is MRWNDUMGVNJIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-6-12(2)11-19-15-8-7-13(9-14(15)17)10-18-16(3,4)5/h7-9,18H,2,6,10-11H2,1,3-5H3.
What are the key properties of N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 281.83 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66044236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).