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

C17H28ClNO2 — CID 115954772

IUPACN-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCCCCOCCOc1c(Cl)cccc1CNCC(C)C
InChIInChI=1S/C17H28ClNO2/c1-4-5-9-20-10-11-21-17-15(7-6-8-16(17)18)13-19-12-14(2)3/h6-8,14,19H,4-5,9-13H2,1-3H3
InChIKeyGXZRVOXAJBGVLT-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.28
Rot. Bonds11

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

N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 115954772) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID115954772
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCCCCOCCOc1c(Cl)cccc1CNCC(C)C
InChIInChI=1S/C17H28ClNO2/c1-4-5-9-20-10-11-21-17-15(7-6-8-16(17)18)13-19-12-14(2)3/h6-8,14,19H,4-5,9-13H2,1-3H3
InChIKeyGXZRVOXAJBGVLT-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]ethanamine
CID 112609238
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 112610511
N-[[3-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]ethanamine
CID 103409133
N-[[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 106929415
N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574
N-[[2-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 115954328
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine (CID 115954772) is N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine is CCCCOCCOc1c(Cl)cccc1CNCC(C)C.
What is the InChIKey of N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is GXZRVOXAJBGVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-4-5-9-20-10-11-21-17-15(7-6-8-16(17)18)13-19-12-14(2)3/h6-8,14,19H,4-5,9-13H2,1-3H3.
What are the key properties of N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 115954772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).