N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine

C17H28ClNO2 — CID 114319708

IUPACN-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)CCOCCOc1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C17H28ClNO2/c1-13(2)8-9-20-10-11-21-17-7-5-6-16(18)15(17)12-19-14(3)4/h5-7,13-14,19H,8-12H2,1-4H3
InChIKeyPBUBBRCGMCTFEH-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.28
Rot. Bonds10

About N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine

N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 114319708) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID114319708
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)CCOCCOc1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C17H28ClNO2/c1-13(2)8-9-20-10-11-21-17-7-5-6-16(18)15(17)12-19-14(3)4/h5-7,13-14,19H,8-12H2,1-4H3
InChIKeyPBUBBRCGMCTFEH-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574
N-[[2-chloro-6-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 114319605
N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine
CID 113276717
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-(cyclopropylmethoxymethoxy)phenyl]methyl]propan-2-amine
CID 106929383
N-[[2-chloro-6-[(3-chloro-4-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 114319763
N-[[2-chloro-6-(4-chlorophenoxy)phenyl]methyl]propan-2-amine
CID 43282977
N-[[2-chloro-6-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 115280986
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-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 114320040

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine (CID 114319708) is N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine is CC(C)CCOCCOc1cccc(Cl)c1CNC(C)C.
What is the InChIKey of N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is PBUBBRCGMCTFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-13(2)8-9-20-10-11-21-17-7-5-6-16(18)15(17)12-19-14(3)4/h5-7,13-14,19H,8-12H2,1-4H3.
What are the key properties of N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 313.87 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114319708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).