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

C17H28ClNO2 — CID 115954574

IUPACN-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)CCOCCOc1c(Cl)cccc1CNC(C)C
InChIInChI=1S/C17H28ClNO2/c1-13(2)8-9-20-10-11-21-17-15(12-19-14(3)4)6-5-7-16(17)18/h5-7,13-14,19H,8-12H2,1-4H3
InChIKeyMPGMRFRKKQOZKU-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.28
Rot. Bonds10

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

N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 115954574) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID115954574
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)CCOCCOc1c(Cl)cccc1CNC(C)C
InChIInChI=1S/C17H28ClNO2/c1-13(2)8-9-20-10-11-21-17-15(12-19-14(3)4)6-5-7-16(17)18/h5-7,13-14,19H,8-12H2,1-4H3
InChIKeyMPGMRFRKKQOZKU-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-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 112612739
N-[[3-chloro-2-(2-propan-2-yloxyethoxy)phenyl]methyl]propan-2-amine
CID 112610346
1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 112608537
N-[[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 114319708
6-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702816
N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116615190
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43472032
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954772
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 112611318
N-[[3-chloro-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 115954535
1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454047

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine (CID 115954574) is N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine is CC(C)CCOCCOc1c(Cl)cccc1CNC(C)C.
What is the InChIKey of N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is MPGMRFRKKQOZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-13(2)8-9-20-10-11-21-17-15(12-19-14(3)4)6-5-7-16(17)18/h5-7,13-14,19H,8-12H2,1-4H3.
What are the key properties of N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine?
N-[[3-chloro-2-[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-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 115954574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).