N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine

C15H20ClNO — CID 112610511

IUPACN-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
SMILESC#CCCOc1c(Cl)cccc1CNCC(C)C
InChIInChI=1S/C15H20ClNO/c1-4-5-9-18-15-13(7-6-8-14(15)16)11-17-10-12(2)3/h1,6-8,12,17H,5,9-11H2,2-3H3
InChIKeyCKKCARCQFNYBLE-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.49
Rot. Bonds7

About N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine

N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine (PubChem CID 112610511) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
PubChem CID112610511
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC NameN-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
SMILESC#CCCOc1c(Cl)cccc1CNCC(C)C
InChIInChI=1S/C15H20ClNO/c1-4-5-9-18-15-13(7-6-8-14(15)16)11-17-10-12(2)3/h1,6-8,12,17H,5,9-11H2,2-3H3
InChIKeyCKKCARCQFNYBLE-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 112610235
N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63056606
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954772
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 112610532
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 112610545
propan-2-yl 2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 115954842
N-[[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 106929415
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954849
1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 112608537
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 112610531

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine (CID 112610511) is N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine is C#CCCOc1c(Cl)cccc1CNCC(C)C.
What is the InChIKey of N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is CKKCARCQFNYBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-4-5-9-18-15-13(7-6-8-14(15)16)11-17-10-12(2)3/h1,6-8,12,17H,5,9-11H2,2-3H3.
What are the key properties of N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine?
N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 265.78 g/mol, XLogP of 3.49, 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-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 112610511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).