5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline

C18H29BrN2 — CID 63550636

IUPAC5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(CC1CC1)c1cc(Br)ccc1CNC(C)(C)C
InChIInChI=1S/C18H29BrN2/c1-13(2)21(12-14-6-7-14)17-10-16(19)9-8-15(17)11-20-18(3,4)5/h8-10,13-14,20H,6-7,11-12H2,1-5H3
InChIKeyNRLNCOXVXQIPGR-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.96
Rot. Bonds6

About 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline

5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline (PubChem CID 63550636) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline
PubChem CID63550636
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(CC1CC1)c1cc(Br)ccc1CNC(C)(C)C
InChIInChI=1S/C18H29BrN2/c1-13(2)21(12-14-6-7-14)17-10-16(19)9-8-15(17)11-20-18(3,4)5/h8-10,13-14,20H,6-7,11-12H2,1-5H3
InChIKeyNRLNCOXVXQIPGR-UHFFFAOYSA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-propan-2-ylaniline
CID 107082009
5-bromo-2-[(tert-butylamino)methyl]-N-propan-2-yl-N-propylaniline
CID 63550583
4-bromo-2-N-(cyclopropylmethyl)-2-N-propan-2-ylbenzene-1,2-diamine
CID 65342336
2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline
CID 63551010
5-bromo-N-(2-methylpropyl)-N-propan-2-yl-2-[(propan-2-ylamino)methyl]aniline
CID 63553056
5-bromo-2-[(cyclopropylamino)methyl]-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82959718
5-bromo-N-(cyclopropylmethyl)-N-ethyl-2-(ethylaminomethyl)aniline
CID 63956035
2-[(tert-butylamino)methyl]-N-cyclopropyl-N-(cyclopropylmethyl)aniline
CID 64522590
2-(2-aminopropyl)-5-bromo-N-(cyclopropylmethyl)-N-methylaniline
CID 55235070
2-[(tert-butylamino)methyl]-5-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 114849135
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745
5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083804

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline (CID 63550636) is 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline is CC(C)N(CC1CC1)c1cc(Br)ccc1CNC(C)(C)C.
What is the InChIKey of 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline?
The InChIKey is NRLNCOXVXQIPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-13(2)21(12-14-6-7-14)17-10-16(19)9-8-15(17)11-20-18(3,4)5/h8-10,13-14,20H,6-7,11-12H2,1-5H3.
What are the key properties of 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline?
5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline has a molecular weight of 353.35 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 63550636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).