N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine

C18H29BrN2 — CID 102771876

IUPACN-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCC(C(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C18H29BrN2/c1-5-20-11-14-6-7-15(17(19)10-14)12-21-9-8-16(13-21)18(2,3)4/h6-7,10,16,20H,5,8-9,11-13H2,1-4H3
InChIKeyZTSWCHLBLRKTLQ-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.43
Rot. Bonds5

About N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 102771876) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
PubChem CID102771876
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC NameN-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCC(C(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C18H29BrN2/c1-5-20-11-14-6-7-15(17(19)10-14)12-21-9-8-16(13-21)18(2,3)4/h6-7,10,16,20H,5,8-9,11-13H2,1-4H3
InChIKeyZTSWCHLBLRKTLQ-UHFFFAOYSA-N
XLogP4.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
2-[4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]-N-ethylethanamine
CID 105348247
N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
CID 102771307
N-[[3-bromo-4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102769477
N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772024
N-[[3-bromo-4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769860
N-[[3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methyl]ethanamine
CID 102768913
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539667
1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 102770943
N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102770550
N-[[3-bromo-4-[(2,5-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769702
N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine
CID 102770301

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine (CID 102771876) is N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(CN2CCC(C(C)(C)C)C2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is ZTSWCHLBLRKTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-5-20-11-14-6-7-15(17(19)10-14)12-21-9-8-16(13-21)18(2,3)4/h6-7,10,16,20H,5,8-9,11-13H2,1-4H3.
What are the key properties of N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 353.35 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102771876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).