1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine

C15H22ClNO — CID 112615747

IUPAC1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine
SMILESC=C(CC)COc1c(Cl)cccc1CC(N)CC
InChIInChI=1S/C15H22ClNO/c1-4-11(3)10-18-15-12(9-13(17)5-2)7-6-8-14(15)16/h6-8,13H,3-5,9-10,17H2,1-2H3
InChIKeyIZNHJIFSHYZIOC-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.96
Rot. Bonds7

About 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine

1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine (PubChem CID 112615747) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine
PubChem CID112615747
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine
SMILESC=C(CC)COc1c(Cl)cccc1CC(N)CC
InChIInChI=1S/C15H22ClNO/c1-4-11(3)10-18-15-12(9-13(17)5-2)7-6-8-14(15)16/h6-8,13H,3-5,9-10,17H2,1-2H3
InChIKeyIZNHJIFSHYZIOC-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.96
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

1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 112615794
4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
CID 115958442
2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
CID 112615753
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
N-[[3-chloro-2-(2-methylidenebutoxy)phenyl]methyl]cyclopropanamine
CID 112609951
1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
CID 115958466
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299
2-[2-(2-aminobutyl)-6-chlorophenoxy]-N-methylpropanamide
CID 112615730
1-[3-ethoxy-2-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66040201
2-[2-(2-aminobutyl)-6-chlorophenoxy]propanamide
CID 112615776
1-[3-chloro-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]butan-2-amine
CID 115982371
2-[2-(2-aminobutyl)-6-chlorophenoxy]-N-cyclopropylpropanamide
CID 115958552

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine (CID 112615747) is 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine is C=C(CC)COc1c(Cl)cccc1CC(N)CC.
What is the InChIKey of 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine?
The InChIKey is IZNHJIFSHYZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-4-11(3)10-18-15-12(9-13(17)5-2)7-6-8-14(15)16/h6-8,13H,3-5,9-10,17H2,1-2H3.
What are the key properties of 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine?
1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine has a molecular weight of 267.80 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine is sourced from PubChem (CID 112615747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).