N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine

C13H20BrNO — CID 61390654

IUPACN-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OC(C)C
InChIInChI=1S/C13H20BrNO/c1-4-8-15-9-11-6-5-7-12(14)13(11)16-10(2)3/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyAVYBYCQKGZZCMX-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.74
Rot. Bonds6

About N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine

N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 61390654) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID61390654
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OC(C)C
InChIInChI=1S/C13H20BrNO/c1-4-8-15-9-11-6-5-7-12(14)13(11)16-10(2)3/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyAVYBYCQKGZZCMX-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 112609432
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43388382
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 55193645
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 63059393
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[(3-bromo-2-butan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 55192516
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62699146
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide
CID 61390210
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 39355523

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 61390654) is N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine is CCCNCc1cccc(Br)c1OC(C)C.
What is the InChIKey of N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is AVYBYCQKGZZCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-8-15-9-11-6-5-7-12(14)13(11)16-10(2)3/h5-7,10,15H,4,8-9H2,1-3H3.
What are the key properties of N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 61390654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).