N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine

C14H20ClNO — CID 113276717

IUPACN-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine
SMILESC=CCCOc1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C14H20ClNO/c1-4-5-9-17-14-8-6-7-13(15)12(14)10-16-11(2)3/h4,6-8,11,16H,1,5,9-10H2,2-3H3
InChIKeyFWRAFLYQIOKRBU-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.79
Rot. Bonds7

About N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine

N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine (PubChem CID 113276717) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine
PubChem CID113276717
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine
SMILESC=CCCOc1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C14H20ClNO/c1-4-5-9-17-14-8-6-7-13(15)12(14)10-16-11(2)3/h4,6-8,11,16H,1,5,9-10H2,2-3H3
InChIKeyFWRAFLYQIOKRBU-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-6-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 114319605
N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 114319708
N-[[2-chloro-6-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 113276725
N-[[2-chloro-6-(2-propylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106722417
N-[[2-chloro-6-(4-chlorophenoxy)phenyl]methyl]propan-2-amine
CID 43282977
1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol
CID 114319761
N-[[2-[(3-bromophenyl)methoxy]-6-chlorophenyl]methyl]propan-2-amine
CID 114319725
N-[[2-chloro-6-(cyclopropylmethoxymethoxy)phenyl]methyl]propan-2-amine
CID 106929383
(2-chloro-6-pent-4-enoxyphenyl)methanol
CID 114320409
N-[[2-chloro-6-[(3-chloro-4-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 114319763
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
CID 114319727
N-[(2-butoxy-6-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 113276749

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine?
The IUPAC name of N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine (CID 113276717) is N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine is C=CCCOc1cccc(Cl)c1CNC(C)C.
What is the InChIKey of N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine?
The InChIKey is FWRAFLYQIOKRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-4-5-9-17-14-8-6-7-13(15)12(14)10-16-11(2)3/h4,6-8,11,16H,1,5,9-10H2,2-3H3.
What are the key properties of N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine?
N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine has a molecular weight of 253.77 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 113276717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).